CHEBI:214098 - Cryptophycin-18

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Cryptophycin-18
ChEBI ID CHEBI:214098
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000049833508
Download Molfile XML SDF
Formula C35H43ClN2O7
Net Charge 0
Average Mass 639.190
Monoisotopic Mass 638.27588
InChI InChI=1S/C35H43ClN2O7/c1-6-22(2)32-35(42)44-29(23(3)15-16-25-11-8-7-9-12-25)13-10-14-31(39)38-28(33(40)37-21-24(4)34(41)45-32)20-26-17-18-30(43-5)27(36)19-26/h7-12,14-19,22-24,28-29,32H,6,13,20-21H2,1-5H3,(H,37,40)(H,38,39)/b14-10+,16-15+/t22-,23+,24+,28+,29-,32-/m0/s1
InChIKey CCZRCVCMUDRTLT-JLDLTTNLSA-N
SMILES ClC1=C(OC)C=CC(=C1)C[C@H]2NC(=O)C=CC[C@H](OC(=O)[C@@H](OC([C@@H](CNC2=O)C)=O)[C@H](CC)C)[C@@H](/C=C/C3=CC=CC=C3)C
Metabolite of Species Details
Nostoc (NCBI:txid1177) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Cryptophycin-18 (CHEBI:214098) is a peptide (CHEBI:16670)
IUPAC Name
(3S,6R,10R,13E,16S)-3-[(2S)-butan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
Manual Xref Database
8898117 ChemSpider
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