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CHEBI:220712 - SMTP-8D

ChEBI IDCHEBI:220712
ChEBI NameSMTP-8D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H70N2O10
Net Charge0
Average Mass883.136
Monoisotopic Mass882.50305
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(O)cc3c2CN(CCCC[C@H](C(=O)O)N2Cc4c(cc(O)c5c4O[C@](C)(CC/C=C(\C)CCC=C(C)C)[C@H](O)C5)C2=O)C3=O)C[C@H]1O
InChIInChI=1S/C52H70N2O10/c1-31(2)15-11-17-33(5)19-13-22-51(7)44(57)27-37-42(55)25-35-39(46(37)63-51)29-53(48(35)59)24-10-9-21-41(50(61)62)54-30-40-36(49(54)60)26-43(56)38-28-45(58)52(8,64-47(38)40)23-14-20-34(6)18-12-16-32(3)4/h15-16,19-20,25-26,41,44-45,55-58H,9-14,17-18,21-24,27-30H2,1-8H3,(H,61,62)/b33-19+,34-20+/t41-,44-,45-,51-,52-/m1/s1
InChIKeySJMBRLPDWBJVRZ-ZWKOAKEHSA-N
Species of MetaboliteComponentSourceComments
Stachybotrys (ncbitaxon:74721) - PubMed (14700276)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
SMTP-8D (CHEBI:220712) is a indolyl carboxylic acid (CHEBI:46867)
IUPAC Name 
(2R)-2,6-bis[(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]hexanoic acid
Manual XrefsDatabases
9620733ChemSpider