CHEBI:213858 - Cyanopeptolin CP992

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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 Cyanopeptolin CP992
ChEBI ID CHEBI:213858
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C49H69N9O13
Net Charge 0
Average Mass 992.141
Monoisotopic Mass 991.50148
InChI InChI=1S/C49H69N9O13/c1-6-12-38(60)52-34(26-40(62)63)44(65)56-42-28(4)71-49(70)41(27(2)3)55-45(66)35(23-19-29-17-20-31(59)21-18-29)57(5)48(69)36(25-30-13-8-7-9-14-30)58-39(61)24-22-33(47(58)68)54-43(64)32(53-46(42)67)15-10-11-16-37(50)51/h7-9,13-14,17-18,20-21,27-28,32-36,39,41-42,59,61H,6,10-12,15-16,19,22-26H2,1-5H3,(H3,50,51)(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)
InChIKey HPCHIRZLXVDCJR-UHFFFAOYSA-N
SMILES O=C1OC(C(NC(=O)C(NC(=O)CCC)CC(=O)O)C(=O)NC(C(=O)NC2CCC(N(C(C(N(C(C(NC1C(C)C)=O)CCC3=CC=C(O)C=C3)C)=O)CC4=CC=CC=C4)C2=O)O)CCCCC(=N)N)C
Metabolite of Species Details
Nostoc edaphicum CCNP1411 (NCBI:txid1472755) See: PubMed
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 Cyanopeptolin CP992 (CHEBI:213858) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
4-[[15-(5-amino-5-iminopentyl)-2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-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]amino]-3-(butanoylamino)-4-oxobutanoic acid