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CHEBI:216984 - WS9326H

ChEBI IDCHEBI:216984
ChEBI NameWS9326H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC63H84N12O19
Net Charge0
Average Mass1313.430
Monoisotopic Mass1312.59757
SMILESCCCC=Cc1ccccc1[C@H](CC(=O)N[C@@H]1C(=O)N(C)C(=Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O[C@@H]1C)[C@@]1(N)C(=O)NN=C1C(=O)NC[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C63H84N12O19/c1-7-8-10-17-37-18-13-14-19-39(37)40(63(65)53(73-74-62(63)93)59(90)66-29-46(80)52(84)47(81)31-77)27-49(83)71-51-34(5)94-61(92)44(30-76)70-55(86)43(28-48(64)82)69-58(89)50(33(4)78)72-56(87)42(25-35-15-11-9-12-16-35)67-54(85)41(24-32(2)3)68-57(88)45(75(6)60(51)91)26-36-20-22-38(79)23-21-36/h9-23,26,32-34,40-44,46-47,50-52,76-81,84H,7-8,24-25,27-31,65H2,1-6H3,(H2,64,82)(H,66,90)(H,67,85)(H,68,88)(H,69,89)(H,70,86)(H,71,83)(H,72,87)(H,74,93)/t33-,34+,40-,41-,42+,43-,44-,46+,47+,50-,51-,52-,63-/m0/s1
InChIKeyVTJIYRYGZPFXBX-DJWHWHHSSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - PubMed (29557658)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
WS9326H (CHEBI:216984) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(4S)-4-amino-4-[(1S)-3-[[(3S,6S,9S,12R,15S,21S,22R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-3-oxo-1-(2-pent-1-enylphenyl)propyl]-5-oxo-N-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrazole-3-carboxamide