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12-epi-scalarin

Go to external page http://purl.obolibrary.org/obo/CHEBI_519990

The 12-epimer of scalarin, a metabolite of marine sponges of the genus Spongia.

Term info

Label

12-epi-scalarin

Synonyms
  • (17a(1)R)-12beta-acetoxy-17a(1)-hydroxy-4,4,8,17,17abeta-pentamethyl-17a-homo-5alpha-androst-16-ene-17,17a(1)-carbolactone
  • 12-epi-scalarin
database cross reference
Subsets

3_STAR

IUPAC NAME
(17a(1)R)-12beta-acetoxy-17a(1)-hydroxy-4,4,8,17,17abeta-pentamethyl-17a-homo-5alpha-androst-16-ene-17,17a(1)-carbolactone [ IUPAC ]

charge

0

formula

C27H40O5

has obo namespace

chebi_ontology

id

CHEBI:519990

inchi

InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20+,21+,23+,25-,26-,27+/m0/s1

inchikey

VLFJWLVMFJQJEU-VUZQMFHASA-N

mass

444.60350

monoisotopicmass

444.28757

smiles

[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C