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CHEBI:211143 - Integracide D

ChEBI IDCHEBI:211143
ChEBI NameIntegracide D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H58O8
Net Charge0
Average Mass618.852
Monoisotopic Mass618.41317
SMILESC=C(CC[C@@H](C)[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC=C2C3=C(C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C36H58O8/c1-19(2)20(3)9-10-21(4)36(44-32-31(42)30(41)29(40)25(18-37)43-32)16-13-23-22-11-12-26-33(5,6)27(38)14-15-34(26,7)24(22)17-28(39)35(23,36)8/h13,19,21,25-32,37-42H,3,9-12,14-18H2,1-2,4-8H3/t21-,25-,26+,27+,28-,29-,30-,31+,32+,34-,35-,36+/m1/s1
InChIKeyJJWUKNVFGMFZJI-YJBHFHSOSA-N
Species of MetaboliteComponentSourceComments
Fusariumspecies (ncbitaxon:29916) - DOI (10.1016/s0968-0896(02)00529-1)
ChEBI Ontology
Outgoing Relation(s)
Integracide D (CHEBI:211143) is a ergostanoid (CHEBI:50403)
IUPAC Name 
(2S,3S,4R,5S,6R)-2-[[(3S,5R,10S,12R,13R,17S)-3,12-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
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78439843ChemSpider