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Showing structure for #
Mrv1652309042000412D 40 41 0 0 0 0 999 V2000 9995.3714 9999.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.0856 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.799810000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5140 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.228110000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9444 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.658610000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3736 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.087410000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.8011 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.514910000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.2287 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.944510000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.6583 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.372110000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.0858 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10008.0332 9999.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.9873 9999.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.085810001.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.6583 9998.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.8011 9998.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.228110001.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.9433 9999.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.435710001.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.721210001.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.721210000.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.4357 9999.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.150210000.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.150210001.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10007.515410001.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.800910001.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.800910000.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10007.5154 9999.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10008.229910000.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10008.229910001.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.730310000.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.8226 9999.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.0488 9999.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.817710001.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.3282 9998.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 28 23 1 0 0 0 0 16 32 1 0 0 0 0 33 17 1 0 0 0 0 33 18 1 0 0 0 0 31 19 1 0 0 0 0 1 36 1 0 0 0 0 23 36 2 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 29 39 1 0 0 0 0 1 40 1 0 0 0 0 M END > <DATABASE_ID> EE000273 > <DATABASE_NAME> ExposomeExplorer > <SMILES> C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C > <INCHI_IDENTIFIER> InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+ > <INCHI_KEY> OENHQHLEOONYIE-BVZAMQQESA-N > <FORMULA> C40H56 > <MOLECULAR_WEIGHT> 536.888 > <EXACT_MASS> 536.438201803 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_ATOM_COUNT> 96 > <JCHEM_AVERAGE_POLARIZABILITY> 70.68402582788968 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1,3,3-trimethyl-2-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene > <ALOGPS_LOGP> 9.72 > <JCHEM_LOGP> 11.124081100000001 > <ALOGPS_LOGS> -6.14 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_POLAR_SURFACE_AREA> 0.0 > <JCHEM_REFRACTIVITY> 191.61180000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.91e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 1,3,3-trimethyl-2-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene > <JCHEM_VEBER_RULE> 1 $$$$
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MOL
SDF
PDB
SMILES
InChI
Structure for EE000273 (9-cis-beta-Carotene)
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3D Structure for EE000273 (9-cis-beta-Carotene)
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Mrv1652309042000412D 40 41 0 0 0 0 999 V2000 9995.3714 9999.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.0856 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.799810000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5140 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.228110000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9444 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.658610000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3736 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.087410000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.8011 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.514910000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.2287 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.944510000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.6583 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.372110000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.0858 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10008.0332 9999.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.9873 9999.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.085810001.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.6583 9998.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.8011 9998.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.228110001.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.9433 9999.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.435710001.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.721210001.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.721210000.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.4357 9999.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.150210000.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.150210001.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10007.515410001.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.800910001.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.800910000.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10007.5154 9999.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10008.229910000.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10008.229910001.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.730310000.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.8226 9999.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.0488 9999.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.817710001.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.3282 9998.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 28 23 1 0 0 0 0 16 32 1 0 0 0 0 33 17 1 0 0 0 0 33 18 1 0 0 0 0 31 19 1 0 0 0 0 1 36 1 0 0 0 0 23 36 2 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 29 39 1 0 0 0 0 1 40 1 0 0 0 0 M END > <DATABASE_ID> EE000273 > <DATABASE_NAME> ExposomeExplorer > <SMILES> C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C > <INCHI_IDENTIFIER> InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+ > <INCHI_KEY> OENHQHLEOONYIE-BVZAMQQESA-N > <FORMULA> C40H56 > <MOLECULAR_WEIGHT> 536.888 > <EXACT_MASS> 536.438201803 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_ATOM_COUNT> 96 > <JCHEM_AVERAGE_POLARIZABILITY> 70.68402582788968 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1,3,3-trimethyl-2-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene > <ALOGPS_LOGP> 9.72 > <JCHEM_LOGP> 11.124081100000001 > <ALOGPS_LOGS> -6.14 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_POLAR_SURFACE_AREA> 0.0 > <JCHEM_REFRACTIVITY> 191.61180000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.91e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 1,3,3-trimethyl-2-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene > <JCHEM_VEBER_RULE> 1 $$$$