CHEBI:226721 - Kyanamide

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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 Kyanamide
ChEBI ID CHEBI:226721
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C52H73N9O11
Net Charge 0
Average Mass 1000.208
Monoisotopic Mass 999.54295
InChI InChI=1S/C52H73N9O11/c1-8-9-11-20-42(63)55-36(21-23-41(53)62)46(65)59-45-31(6)72-52(71)44(30(4)5)58-48(67)39(27-33-28-54-35-19-15-14-18-34(33)35)60(7)51(70)40(26-32-16-12-10-13-17-32)61-43(64)24-22-37(50(61)69)56-47(66)38(25-29(2)3)57-49(45)68/h10,12-19,28-31,36-40,43-45,54,64H,8-9,11,20-27H2,1-7H3,(H2,53,62)(H,55,63)(H,56,66)(H,57,68)(H,58,67)(H,59,65)/t31-,36+,37+,38+,39+,40+,43-,44+,45+/m1/s1
InChIKey JVVDUOFFWLHVFE-NUOSYCILSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CCCCC)CCC(=O)N)C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1C(C)C)=O)CC=3C4=C(C=CC=C4)NC3)C)=O)CC5=CC=CC=C5)C2=O)O)CC(C)C)C
Metabolite of Species Details
Caldora penicillata (NCBI:txid1702241) 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 Kyanamide (CHEBI:226721) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide
Manual Xref Database
75590285 ChemSpider
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