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Showing structure for #
Mrv0541 05071312232D 41 42 0 0 0 0 999 V2000 4.9500 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -9.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -10.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 -9.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 -7.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -7.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 -10.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -7.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5223 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9513 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 -7.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3802 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0947 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8092 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5236 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2381 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2381 -9.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9526 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6671 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3815 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0960 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0960 -9.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8105 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5249 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2394 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9539 -7.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2394 -7.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9539 -8.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6683 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6683 -7.5428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5249 -7.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3828 -7.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5414 -9.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5372 -9.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 34 32 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 37 39 1 6 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 M END > <DATABASE_ID> EE001409 > <DATABASE_NAME> ExposomeExplorer > <SMILES> C\C(\C=C\C=C(/C)\C=C\C1C(C)=C[C@H](O)CC1(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/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38?/m0/s1 > <INCHI_KEY> ORAKUVXRZWMARG-DWADUKLPSA-N > <FORMULA> C40H56O > <MOLECULAR_WEIGHT> 552.872 > <EXACT_MASS> 552.433116414 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_AVERAGE_POLARIZABILITY> 72.46441552790716 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R)-3,5,5-trimethyl-4-[(1E,3E,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-2-en-1-ol > <ALOGPS_LOGP> 9.10 > <JCHEM_LOGP> 9.936927857666667 > <ALOGPS_LOGS> -6.03 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.21727233987641 > <JCHEM_PKA_STRONGEST_BASIC> -1.3915650785380587 > <JCHEM_POLAR_SURFACE_AREA> 20.23 > <JCHEM_REFRACTIVITY> 193.39390000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.14e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> α-cryptoxanthin > <JCHEM_VEBER_RULE> 1 $$$$
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MOL
SDF
PDB
SMILES
InChI
Structure for EE001409 (alpha-Cryptoxanthin)
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3D Structure for EE001409 (alpha-Cryptoxanthin)
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Mrv0541 05071312232D 41 42 0 0 0 0 999 V2000 4.9500 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -9.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -10.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 -9.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 -7.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -7.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 -10.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -7.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5223 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9513 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 -7.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3802 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0947 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8092 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5236 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2381 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2381 -9.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9526 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6671 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3815 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0960 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0960 -9.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8105 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5249 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2394 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9539 -7.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2394 -7.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9539 -8.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6683 -8.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6683 -7.5428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5249 -7.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3828 -7.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5414 -9.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5372 -9.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 34 32 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 37 39 1 6 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 M END > <DATABASE_ID> EE001409 > <DATABASE_NAME> ExposomeExplorer > <SMILES> C\C(\C=C\C=C(/C)\C=C\C1C(C)=C[C@H](O)CC1(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/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38?/m0/s1 > <INCHI_KEY> ORAKUVXRZWMARG-DWADUKLPSA-N > <FORMULA> C40H56O > <MOLECULAR_WEIGHT> 552.872 > <EXACT_MASS> 552.433116414 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_AVERAGE_POLARIZABILITY> 72.46441552790716 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R)-3,5,5-trimethyl-4-[(1E,3E,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-2-en-1-ol > <ALOGPS_LOGP> 9.10 > <JCHEM_LOGP> 9.936927857666667 > <ALOGPS_LOGS> -6.03 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.21727233987641 > <JCHEM_PKA_STRONGEST_BASIC> -1.3915650785380587 > <JCHEM_POLAR_SURFACE_AREA> 20.23 > <JCHEM_REFRACTIVITY> 193.39390000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.14e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> α-cryptoxanthin > <JCHEM_VEBER_RULE> 1 $$$$