CHEBI:188241 - 2-methyl-32,35-anhydrobacteriohopanetetrol

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 2-methyl-32,35-anhydrobacteriohopanetetrol
ChEBI ID CHEBI:188241
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H62O3
Net Charge 0
Average Mass 542.889
Monoisotopic Mass 542.46990
InChI InChI=1S/C36H62O3/c1-22-19-32(3,4)28-15-18-36(8)30(34(28,6)20-22)12-11-29-33(5)16-13-24(25(33)14-17-35(29,36)7)23(2)9-10-27-31(38)26(37)21-39-27/h22-31,37-38H,9-21H2,1-8H3/t22-,23?,24?,25?,26-,27?,28?,29?,30?,31-,33-,34-,35+,36+/m0/s1
InChIKey ZBRIHUCMKYGHKV-BEHWITHGSA-N
SMILES O1C(CCC(C2C3[C@@](C4[C@]([C@]5(C([C@@]6(C(CC5)C(C[C@@H](C6)C)(C)C)C)CC4)C)(CC3)C)(CC2)C)C)[C@@H](O)[C@@H](O)C1
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing 2-methyl-32,35-anhydrobacteriohopanetetrol (CHEBI:188241) is a hopanoid (CHEBI:51963)
IUPAC Name
(3S,4S)-2-[3-[(5aR,5bR,10S,11aS,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]butyl]oxolane-3,4-diol
Manual Xrefs Databases
24823190 ChemSpider
LMPR04000025 LIPID MAPS
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