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CHEBI:219589 - Arbusculic acid B

ChEBI IDCHEBI:219589
ChEBI NameArbusculic acid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H42O13
Net Charge0
Average Mass706.741
Monoisotopic Mass706.26254
SMILESC[C@H]1/C(=C\CO)C=C[C@H]2[C@H]1CC[C@@]1(O)[C@@](C)(C(=O)O)[C@H](OC(=O)C(CCO)c3c(O)cc4c(c3O)C(=O)c3c(O)cc(O)cc3C4=O)CC[C@]21C
InChIInChI=1S/C38H42O13/c1-17-18(8-12-39)4-5-24-20(17)6-11-38(50)36(24,2)10-7-27(37(38,3)35(48)49)51-34(47)21(9-13-40)28-26(43)16-23-30(32(28)45)33(46)29-22(31(23)44)14-19(41)15-25(29)42/h4-5,8,14-17,20-21,24,27,39-43,45,50H,6-7,9-13H2,1-3H3,(H,48,49)/b18-8-/t17-,20-,21?,24-,27+,36+,37+,38-/m0/s1
InChIKeyJPEXIAFNQPOCQB-DQYNUQQLSA-N
Species of MetaboliteComponentSourceComments
Calcarisporium arbuscula (ncbitaxon:240499) - PubMed (26013262)
ChEBI Ontology
Outgoing Relation(s)
Arbusculic acid B (CHEBI:219589) is a hydroxy steroid (CHEBI:35350)
IUPAC Name 
(1S,2R,4aR,4bS,7Z,8R,8aS,10aS)-10a-hydroxy-7-(2-hydroxyethylidene)-2-[4-hydroxy-2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)butanoyl]oxy-1,4a,8-trimethyl-2,3,4,4b,8,8a,9,10-octahydrophenanthrene-1-carboxylic acid