secalciferol

Chemical Formula:

C₂₇H₄₄O₃

Molecular Weight:

416.643 Daltons

Monoisotopic Mass:

416.3290452787 Daltons

SMILES:

C=C1(CCC(O)CC1=CC=C2(CCCC3(C)([CH](C(CCC(O)C(O)(C)C)C)CC[CH]23)))

InChI:

1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11+/t19-,22+,23-,24+,25-,27-/m1/s1

InChIKey:

FCKJYANJHNLEEP-QJQBGXGLSA-N

Synonyms

(24R)-24,25-dihydroxycalciol
24R,25-dihydroxyvitamin D3
(3R,5Z,7E,24R)-9,10-seco-5,7,10(19)-cholestatriene-3,24,25-triol

Databases

MetaCyc: CPD-13032

PubChem (CID): 12895035

KEGG: D00628

MetaboLights: MTBLC28818

HMDB: HMDB60133

ChemSpider: 4446837

ChEBI: 28818

Seed: cpd04848

MetaNetX: MNXM6005