CHEBI:225788 - Napsamycin D

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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 Napsamycin D
ChEBI ID CHEBI:225788
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H52N8O12S
Net Charge 0
Average Mass 868.960
Monoisotopic Mass 868.34254
InChI InChI=1S/C40H52N8O12S/c1-20-27-9-8-25(50)16-23(27)17-29(42-20)36(55)47(3)21(2)33(35(54)41-19-26-18-31(51)37(60-26)48-12-10-32(52)45-40(48)59)46-34(53)28(11-13-61-4)43-39(58)44-30(38(56)57)15-22-6-5-7-24(49)14-22/h5-9,14,16,19-21,28-31,33,37,42,49-51H,10-13,15,17-18H2,1-4H3,(H,41,54)(H,46,53)(H,56,57)(H2,43,44,58)(H,45,52,59)/b26-19-
InChIKey AZGANZVUWUCOGH-XHPQRKPJSA-N
SMILES S(CCC(NC(=O)NC(C(=O)O)CC1=CC(O)=CC=C1)C(=O)NC(C(=O)N/C=C/2\OC(N3C(=O)NC(=O)CC3)C(C2)O)C(N(C(=O)C4NC(C=5C=CC(=CC5C4)O)C)C)C)C
Metabolite of Species Details
Pseudomonas (NCBI:txid286) 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 Napsamycin D (CHEBI:225788) is a dipeptide (CHEBI:46761)
IUPAC Name
2-[[1-[[1-[[(Z)-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
Manual Xref Database
2301530 ChemSpider
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