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12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin

Go to external page http://purl.obolibrary.org/obo/CHEBI_68038

A scalarane sesterterpenoid that is 12-O-deacetyl-12-epi-19-deoxy-scalarin substituted by an additional hydroxy group at position 21. It has been isolated from the sponge, Hyattella species.

Term info

Label

12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin

Synonyms
  • (5aS,5bR,7aR,8R,11aR,11bR,13R,13aS,13bR)-13-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-3(1H)-one
database cross reference
Subsets

3_STAR

IUPAC NAME
(5aS,5bR,7aR,8R,11aR,11bR,13R,13aS,13bR)-13-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-3(1H)-one [ IUPAC ]

charge

0

formula

C25H38O4

has obo namespace

chebi_ontology

id

CHEBI:68038

inchi

InChI=1S/C25H38O4/c1-22(14-26)9-5-10-23(2)17(22)8-11-24(3)18-7-6-15-16(13-29-21(15)28)25(18,4)20(27)12-19(23)24/h6,16-20,26-27H,5,7-14H2,1-4H3/t16-,17-,18-,19+,20+,22-,23-,24-,25+/m0/s1

inchikey

LXWMXTKOJPFGPW-NFXGRNOLSA-N

mass

402.56680

monoisotopicmass

402.27701

smiles

C[C@@]1(CO)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@H]3COC(=O)C3=CC[C@@H]12