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CHEBI:222957 - Sclerotide A

ChEBI IDCHEBI:222957
ChEBI NameSclerotide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H39N7O8
Net Charge0
Average Mass709.760
Monoisotopic Mass709.28601
SMILESC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)c2ccccc2NC(=O)/C(=C/c2cnc3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C37H39N7O8/c1-20-32(47)44-31(21(2)46)37(52)42-29(17-23-18-38-26-14-8-6-12-24(23)26)35(50)40-27-15-9-7-13-25(27)33(48)43-30(19-45)36(51)41-28(34(49)39-20)16-22-10-4-3-5-11-22/h3-15,17-18,20-21,28,30-31,38,45-46H,16,19H2,1-2H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,48)(H,44,47)/b29-17-/t20-,21+,28+,30+,31-/m0/s1
InChIKeyNDYHVWGWXSGACG-KSCFPISPSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (19827766)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Sclerotide A (CHEBI:222957) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(4Z,7S,10S,13R,16R)-13-benzyl-7-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-4-(1H-indol-3-ylmethylidene)-10-methyl-2,5,8,11,14,17-hexazabicyclo[17.4.0]tricosa-1(23),19,21-triene-3,6,9,12,15,18-hexone
Manual XrefsDatabases
27024456ChemSpider