CHEBI:205214 - Integracide B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Integracide B
ChEBI ID CHEBI:205214
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H50O5
Net Charge 0
Average Mass 514.747
Monoisotopic Mass 514.36582
InChI InChI=1S/C32H50O5/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(36)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)37-20(5)33/h14,17,19,22,24-25,27-29,34-36H,3,10-13,15-16H2,1-2,4-9H3/t19-,22-,24-,25+,27-,28+,29+,31+,32-/m1/s1
InChIKey VCOKSAAKIDFNQE-PGHPLGCHSA-N
SMILES O=C(O[C@@H]1[C@]2(C(C=3CC[C@@H]4[C@@](C3[C@H]1O)(C[C@@H](O)[C@@H](C4(C)C)O)C)=CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C
Metabolite of Species Details
Fusariumspecies (NCBI:txid29916) See: DOI
ChEBI Ontology
Outgoing Integracide B (CHEBI:205214) is a ergostanoid (CHEBI:50403)
IUPAC Name
[(2R,3R,5R,10S,11R,12R,13R,17R)-2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
Manual Xref Database
439754 ChemSpider
View more database links