Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 06:05:59 UTC
Update Date2022-08-31 06:38:51 UTC
Metabolite IDMMDBc0015218
Metabolite Identification
Common NamePseudomycin A
DescriptionPseudomycin A belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Pseudomycin A is a moderately acidic compound (based on its pKa).
Structure
Synonyms
ValueSource
N-(3,4-Dihydroxy-1-oxotetradecyl)-seryl-2,4-diaminobutanoyl-alpha-aspartyl-lysyl-2,4-diaminobutanoyl-allothreonyl-2,3-didehydro-2-aminobutanoyl-threo-3-hydroxy-alpha-aspartyl-4-chloro-threonine, beta1-lactoneMeSH
Molecular FormulaC51H87ClN12O20
Average Mass1223.77
Monoisotopic Mass1222.5848109
IUPAC Name2-[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxytetradecylidene)amino]-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetic acid
Traditional Name[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-2-oxo-27-[(1,3,4-trihydroxytetradecylidene)amino]-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl](hydroxy)acetic acid
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C1/N=C(O)C(N=C(O)C(CCN)N=C(O)C(CCCCN)N=C(O)C(CC(O)=O)N=C(O)C(CCN)N=C(O)C(COC(=O)C(N=C(O)C(N=C1O)C(O)C(O)=O)C(O)CCl)N=C(O)CC(O)C(O)CCCCCCCCCC)C(C)O
InChI Identifier
InChI=1S/C51H87ClN12O20/c1-4-6-7-8-9-10-11-12-16-33(66)34(67)23-36(69)56-32-25-84-51(83)39(35(68)24-52)63-49(80)40(41(72)50(81)82)64-42(73)27(5-2)57-48(79)38(26(3)65)62-45(76)30(18-21-55)59-43(74)28(15-13-14-19-53)58-46(77)31(22-37(70)71)61-44(75)29(17-20-54)60-47(32)78/h5,26,28-35,38-41,65-68,72H,4,6-25,53-55H2,1-3H3,(H,56,69)(H,57,79)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,80)(H,64,73)(H,70,71)(H,81,82)/b27-5+
InChI KeyXDPWWEOIDYYUDN-FZXKJZBHSA-N