CHEBI:168999 - 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide

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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 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide
ChEBI ID CHEBI:168999
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44O8
Net Charge 0
Average Mass 496.641
Monoisotopic Mass 496.30362
InChI InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)
InChIKey ZFFFJLDTCLJDHL-UHFFFAOYSA-N
SMILES O(C1CC2C(C3C(C4C(C(CC4)C(O)C)(CC3)C)CC2)(CC1)C)C5OC(C(O)C(O)C5O)C(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide (CHEBI:168999) is a steroid glucosiduronic acid (CHEBI:26763)
IUPAC Name
3,4,5-trihydroxy-6-[[17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Manual Xrefs Databases
2769991 ChemSpider
HMDB0010352 HMDB
LMST05010060 LIPID MAPS
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