CHEBI:215222 - Pseudomycin C

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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 Pseudomycin C
ChEBI ID CHEBI:215222
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C53H91ClN12O20
Net Charge 0
Average Mass 1251.830
Monoisotopic Mass 1250.61611
InChI InChI=1S/C53H91ClN12O20/c1-4-6-7-8-9-10-11-12-13-14-18-35(68)36(69)25-38(71)58-34-27-86-53(85)41(37(70)26-54)65-51(82)42(43(74)52(83)84)66-44(75)29(5-2)59-50(81)40(28(3)67)64-47(78)32(20-23-57)61-45(76)30(17-15-16-21-55)60-48(79)33(24-39(72)73)63-46(77)31(19-22-56)62-49(34)80/h5,28,30-37,40-43,67-70,74H,4,6-27,55-57H2,1-3H3,(H,58,71)(H,59,81)(H,60,79)(H,61,76)(H,62,80)(H,63,77)(H,64,78)(H,65,82)(H,66,75)(H,72,73)(H,83,84)/b29-5+
InChIKey AWTIXUKUGKVRHD-IMUCOVGGSA-N
SMILES ClCC(O)C1NC(=O)C(NC(=O)/C(/NC(=O)C(NC(=O)C(NC(=O)C(NC(C(NC(C(NC(C(COC1=O)NC(=O)CC(O)C(O)CCCCCCCCCCCC)=O)CCN)=O)CC(=O)O)=O)CCCCN)CCN)C(O)C)=C\C)C(O)C(=O)O
Metabolite of Species Details
Pseudomonas syringae (NCBI:txid317) 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 Pseudomycin C (CHEBI:215222) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-27-(3,4-dihydroxyhexadecanoylamino)-9-ethylidene-12-(1-hydroxyethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
Manual Xref Database
78444501 ChemSpider
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