11cis-Rumenic acid (9cis,11cis-18:2n-7) (Compound)

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ID	470
Name	11cis-Rumenic acid (9cis,11cis-18:2n-7)
Synonyms	all-cis-9,11-Octadecadienoic acid
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE000470 (11cis-Rumenic acid (9cis,11cis-18:2n-7)) 3D Structure for EE000470 (11cis-Rumenic acid (9cis,11cis-18:2n-7)) 5282795 -OEChem-10091901073D 52 51 0 0 0 0 0 0 0999 V2000 -1.5758 3.0914 1.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 1.1432 1.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 2.2273 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 0.7215 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 2.6990 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 -0.1753 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 2.3129 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -1.4300 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 -1.6688 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 -2.1546 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 -0.2846 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 2.7922 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -3.3399 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 0.3881 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 -2.0808 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 -2.9279 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5472 1.4678 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 -2.4714 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -2.5372 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 2.2270 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 2.5375 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 2.7533 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3354 0.4336 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9506 0.5423 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 2.3004 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 3.7909 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 0.0336 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1749 0.0765 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6348 2.7373 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 1.2243 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -1.0252 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 -2.1539 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7098 -1.8830 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -2.2610 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 -1.4403 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 -2.5299 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2791 -0.6756 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 0.4637 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 2.5024 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1142 3.8868 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0562 -4.0398 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7661 -3.9150 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 0.8314 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4524 -0.3598 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 -2.0478 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 -2.9354 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8822 2.2466 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2596 1.9386 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1098 1.0471 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -2.7334 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -2.2478 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 2.7416 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 52 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 20 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5282795 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 21 45 5 97 29 10 168 129 33 47 66 157 164 102 30 4 139 70 24 50 146 131 148 35 95 116 62 138 166 96 124 133 81 117 145 71 2 156 72 34 99 42 57 75 20 38 69 144 110 48 9 109 51 172 104 154 134 18 115 171 19 127 17 36 83 28 142 108 31 119 14 49 118 1 86 68 120 65 46 136 126 105 163 52 63 76 26 103 37 151 112 73 161 12 41 89 55 130 25 61 88 162 60 22 113 80 90 54 87 11 3 64 78 23 152 13 140 149 16 141 7 137 158 165 125 122 79 167 143 170 85 15 56 153 107 93 114 101 59 128 106 27 169 67 53 132 150 32 43 159 94 58 8 160 74 100 84 155 121 147 98 92 111 123 82 39 135 44 77 40 91 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.65 12 0.06 13 0.14 15 -0.29 16 -0.29 18 -0.15 19 -0.15 2 -0.57 20 0.66 45 0.15 46 0.15 50 0.15 51 0.15 52 0.5 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 3 1 2 20 anion 3 10 13 16 hydrophobe 3 8 11 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00509BEB00000006 > <PUBCHEM_MMFF94_ENERGY> 9.2991 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.515 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18409726257397159099 12038231 1 18266178331558624052 12633257 1 18042946826871765602 12788726 201 18201732751036210360 13122387 1 17473821723747767446 1361 2 16897080536066945217 14117953 113 18266735788349217902 14251757 17 17897145941478662517 16760501 71 18409738387234155251 17093844 170 18411695517546396648 19930381 70 15167135212948765244 20567600 299 18200027498774256034 20621476 13 18410293584112042215 21585483 110 18262791849326802429 21857420 4 13209692310029288573 3014063 31 18338798905546263653 338550 245 18336270041650799325 3680242 22 18262233313797804083 44154327 71 18410009927270872154 6443956 14 18336548226730183300 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 8.71 5.09 1.02 7.06 0.24 0.02 -2.76 -0.55 -0.77 0.03 -0.03 -0.04 -0.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 745.42 > <PUBCHEM_SHAPE_VOLUME> 248.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
CAS number	544-70-7
PubChem ID	5282795
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	(9Z,11Z)-octadeca-9,11-dienoic acid
Traditional IUPAC Name	(9Z,11Z)-octadeca-9,11-dienoic acid
Formula	C18H32O2
InChI	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7-,10-9-
InChI Key	JBYXPOFIGCOSSB-QRLRYFCNSA-N
Molecular weight	280.452
Exact mass	280.24023027
SMILES	CCCCCC\C=C/C=C\CCCCCCCC(O)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Fatty Acyls
Sub Class	Lineolic acids and derivatives
Direct Parent	Lineolic acids and derivatives
Alternative Parents	Long-chain fatty acids Unsaturated fatty acids Straight chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with 11cis-Rumenic acid (9cis,11cis-18:2n-7)

ID	Title	First author	Authors	Year	Journal	Volume	Issue	Pages	PubMed ID	DOI	Study design	No. of Biomarkers	No. of Intake values	No. of Concentration values	No. of Reproducibility values	No. of Correlation values	No. of Metabolomic associations	No. of Microbiota associations	No. of Cancer associations

Biomarker data

Measurements of 11cis-Rumenic acid (9cis,11cis-18:2n-7) in biospecimens

Concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Reproducibility values

ID	Excretion ID	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Arithmetic mean	Geometric mean	Median	Unit	Adjusted on	Reproducibility size	ICC	ICC 95% CI lower	ICC 95% CI upper	CV% WS	CV% BS	VAR WS	VAR BS	Publication

Associations of 11cis-Rumenic acid (9cis,11cis-18:2n-7) with exposures

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication

Metabolomic associations

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	Intake Assessment method	Intake	Intervention dose	Biospecimen	Analytical method	Biomarker	Structural identification	Feature selection	Area under curve	Sensitivity	Specificity	PLS-DA VIP	Beta coefficient	Beta coefficient p-value	ANOVA p-value	Publication

Microbiota associations

ID	Biomarker	Experimental evidence	Organism	Biospecimen	Antibiotic	Bacterial source	Substrate	Publication

Associations of 11cis-Rumenic acid (9cis,11cis-18:2n-7) with cancer risk

Cancer associations

ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	No. of cases	No. of controls	Biospecimen	Analytical method	Biomarker	Biomarker detail	Cancer	Study design	Publication

Exposure data

Measurements of 11cis-Rumenic acid (9cis,11cis-18:2n-7) exposures in populations

Intake values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Intake Time definition	Intake assessment tool	Intake food coverage	Intake time coverage	Intake Assessment method	Intake	Intake detail	Food description	Supplement intakes included?	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Associations of 11cis-Rumenic acid (9cis,11cis-18:2n-7) exposures with biomarkers

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication