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Showing structure for #
Mrv1652309272007282D 33 36 0 0 0 0 999 V2000 9999.976210000.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8391 9999.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6978 9997.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5515 9998.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.2638 9999.5609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.9762 9998.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.263810000.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9999.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.1260 9999.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4115 9998.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4115 9997.9077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1260 9997.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5516 9999.1469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9997.8371 9998.7344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.8371 9997.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5516 9997.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2661 9997.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2661 9998.7344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.9784 9999.9796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9783 9999.1546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.7630 9998.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.2478 9999.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.763010000.2346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.763010001.0596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.478710001.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.192310001.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.908010001.4701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10003.623710001.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.337310001.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623710000.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.908010002.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.049410001.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.478710000.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 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 11 3 1 1 0 0 0 8 13 1 0 0 0 0 13 4 1 6 0 0 0 18 5 1 1 0 0 0 12 15 1 0 0 0 0 9 14 1 0 0 0 0 14 2 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 33 1 6 0 0 0 24 25 1 0 0 0 0 24 32 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 1 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 19 1 0 0 0 0 23 22 1 0 0 0 0 20 6 1 6 0 0 0 18 20 1 0 0 0 0 7 19 1 0 0 0 0 19 1 1 1 0 0 0 M END > <DATABASE_ID> EE001432 > <DATABASE_NAME> ExposomeExplorer > <SMILES> [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C > <INCHI_IDENTIFIER> InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 > <INCHI_KEY> SGNBVLSWZMBQTH-PODYLUTMSA-N > <FORMULA> C28H48O > <MOLECULAR_WEIGHT> 400.691 > <EXACT_MASS> 400.370516166 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 52.305049785248436 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol > <ALOGPS_LOGP> 6.81 > <JCHEM_LOGP> 7.399908127000002 > <ALOGPS_LOGS> -7.26 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.20428950550382 > <JCHEM_PKA_STRONGEST_BASIC> -1.3972437702926293 > <JCHEM_POLAR_SURFACE_AREA> 20.23 > <JCHEM_REFRACTIVITY> 125.16509999999992 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.19e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol > <JCHEM_VEBER_RULE> 1 $$$$
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MOL
SDF
PDB
SMILES
InChI
Structure for EE001432 (Campesterol)
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3D Structure for EE001432 (Campesterol)
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Mrv1652309272007282D 33 36 0 0 0 0 999 V2000 9999.976210000.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8391 9999.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6978 9997.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5515 9998.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.2638 9999.5609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.9762 9998.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.263810000.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9999.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.1260 9999.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4115 9998.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4115 9997.9077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1260 9997.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5516 9999.1469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9997.8371 9998.7344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.8371 9997.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5516 9997.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2661 9997.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2661 9998.7344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.9784 9999.9796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9783 9999.1546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.7630 9998.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.2478 9999.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.763010000.2346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.763010001.0596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.478710001.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.192310001.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.908010001.4701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10003.623710001.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.337310001.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623710000.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.908010002.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.049410001.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.478710000.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 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 11 3 1 1 0 0 0 8 13 1 0 0 0 0 13 4 1 6 0 0 0 18 5 1 1 0 0 0 12 15 1 0 0 0 0 9 14 1 0 0 0 0 14 2 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 33 1 6 0 0 0 24 25 1 0 0 0 0 24 32 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 1 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 19 1 0 0 0 0 23 22 1 0 0 0 0 20 6 1 6 0 0 0 18 20 1 0 0 0 0 7 19 1 0 0 0 0 19 1 1 1 0 0 0 M END > <DATABASE_ID> EE001432 > <DATABASE_NAME> ExposomeExplorer > <SMILES> [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C > <INCHI_IDENTIFIER> InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 > <INCHI_KEY> SGNBVLSWZMBQTH-PODYLUTMSA-N > <FORMULA> C28H48O > <MOLECULAR_WEIGHT> 400.691 > <EXACT_MASS> 400.370516166 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 52.305049785248436 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol > <ALOGPS_LOGP> 6.81 > <JCHEM_LOGP> 7.399908127000002 > <ALOGPS_LOGS> -7.26 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.20428950550382 > <JCHEM_PKA_STRONGEST_BASIC> -1.3972437702926293 > <JCHEM_POLAR_SURFACE_AREA> 20.23 > <JCHEM_REFRACTIVITY> 125.16509999999992 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.19e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol > <JCHEM_VEBER_RULE> 1 $$$$