Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:16:32 UTC
Update Date2022-08-31 06:24:28 UTC
Metabolite IDMMDBc0005820
Metabolite Identification
Common NamePseudomycin B
DescriptionPseudomycin B, also known as PSB CPD, 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. Based on a literature review a significant number of articles have been published on Pseudomycin B.
Structure
Synonyms
ValueSource
PSB CPDMeSH
Molecular FormulaC51H87ClN12O19
Average Mass1207.77
Monoisotopic Mass1206.5898963
IUPAC Name2-[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-27-[(1,3-dihydroxytetradecylidene)amino]-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-2-oxo-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)-27-[(1,3-dihydroxytetradecylidene)amino]-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-2-oxo-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)CCCCCCCCCCC)C(C)O
InChI Identifier
InChI=1S/C51H87ClN12O19/c1-4-6-7-8-9-10-11-12-13-16-28(66)23-36(68)56-34-26-83-51(82)39(35(67)25-52)63-49(79)40(41(71)50(80)81)64-42(72)29(5-2)57-48(78)38(27(3)65)62-45(75)32(19-22-55)59-43(73)30(17-14-15-20-53)58-46(76)33(24-37(69)70)61-44(74)31(18-21-54)60-47(34)77/h5,27-28,30-35,38-41,65-67,71H,4,6-26,53-55H2,1-3H3,(H,56,68)(H,57,78)(H,58,76)(H,59,73)(H,60,77)(H,61,74)(H,62,75)(H,63,79)(H,64,72)(H,69,70)(H,80,81)/b29-5+
InChI KeyNYRWZRIVFVWNTD-IMUCOVGGSA-N