Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:11:24 UTC
Update Date2022-08-31 06:21:44 UTC
Metabolite IDMMDBc0003994
Metabolite Identification
Common NameErythro-11α-hydroxyneocyclocitrinol
DescriptionErythro-11alpha-hydroxyneocyclocitrinol belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Based on a literature review very few articles have been published on Erythro-11alpha-hydroxyneocyclocitrinol.
Structure
Synonyms
ValueSource
Erythro-11a-hydroxyneocyclocitrinolGenerator
Erythro-11α-hydroxyneocyclocitrinolGenerator
Molecular FormulaC25H36O5
Average Mass416.558
Monoisotopic Mass416.256274259
IUPAC Name(2R,3R,5R,6R,9R,13S,15S)-6-[(2E)-4,5-dihydroxyhex-2-en-2-yl]-3,15-dihydroxy-5-methyltetracyclo[11.4.1.0^{2,10}.0^{5,9}]octadeca-1(17),10-dien-12-one
Traditional Name(2R,3R,5R,6R,9R,13S,15S)-6-[(2E)-4,5-dihydroxyhex-2-en-2-yl]-3,15-dihydroxy-5-methyltetracyclo[11.4.1.0^{2,10}.0^{5,9}]octadeca-1(17),10-dien-12-one
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\C)[C@@]1([H])CC[C@@]2([H])C3=CC(=O)[C@@]4([H])CC(=CC[C@]([H])(O)C4)[C@@]3([H])[C@]([H])(O)C[C@]12C)C([H])(O)C([H])(C)O
InChI Identifier
InChI=1S/C25H36O5/c1-13(8-21(28)14(2)26)19-6-7-20-18-11-22(29)16-9-15(4-5-17(27)10-16)24(18)23(30)12-25(19,20)3/h4,8,11,14,16-17,19-21,23-24,26-28,30H,5-7,9-10,12H2,1-3H3/b13-8+/t14?,16-,17-,19+,20-,21?,23+,24+,25+/m0/s1
InChI KeyUCXIVCGQGYMRDA-CTDJYQMMSA-N