CHEBI:210078 - Marformycin B

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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 Marformycin B
ChEBI ID CHEBI:210078
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C44H70N8O10
Net Charge 0
Average Mass 871.090
Monoisotopic Mass 870.52149
InChI InChI=1S/C44H70N8O10/c1-12-26(7)34(45-23-53)40(56)50-36-28(9)62-44(60)37(25(5)6)51(10)42(58)32(21-24(3)4)48-39(55)33-15-14-20-46-52(33)43(59)35(27(8)13-2)49-38(54)31(47-41(36)57)22-29-16-18-30(61-11)19-17-29/h16-19,23-28,31-37,46H,12-15,20-22H2,1-11H3,(H,45,53)(H,47,57)(H,48,55)(H,49,54)(H,50,56)/t26-,27+,28-,31-,32+,33+,34+,35-,36+,37+/m1/s1
InChIKey HXFWPNXPSPZSFJ-KFUBJHMNSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC=O)[C@@H](CC)C)C(=O)N[C@@H](C(=O)N[C@H]([C@H](CC)C)C(N2[C@H](C(N[C@H](C(N([C@H]1C(C)C)C)=O)CC(C)C)=O)CCCN2)=O)CC3=CC=C(OC)C=C3)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) 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 Marformycin B (CHEBI:210078) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S,3R)-N-[(3R,6R,9S,10R,13S,16S,19S)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-10,14-dimethyl-16-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-13-propan-2-yl-11-oxa-1,4,7,14,17,23-hexazabicyclo[17.4.0]tricosan-9-yl]-2-ormamido-3-methylpentanamide
Manual Xref Database
34981700 ChemSpider
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