CHEBI:202187 - 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-25-dodecyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid

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ChEBI Name 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-25-dodecyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
ChEBI ID CHEBI:202187
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C52H91N7O13
Net Charge 0
Average Mass 1022.336
Monoisotopic Mass 1021.66749
InChI InChI=1S/C52H91N7O13/c1-12-13-14-15-16-17-18-19-20-21-22-35-28-41(60)53-36(23-24-42(61)62)46(65)58-44(33(8)9)50(69)55-38(26-31(4)5)49(68)59-45(34(10)11)51(70)56-39(29-43(63)64)48(67)54-37(25-30(2)3)47(66)57-40(27-32(6)7)52(71)72-35/h30-40,44-45H,12-29H2,1-11H3,(H,53,60)(H,54,67)(H,55,69)(H,56,70)(H,57,66)(H,58,65)(H,59,68)(H,61,62)(H,63,64)/t35-,36+,37+,38+,39+,40+,44+,45+/m1/s1
InChIKey WRTAZMDZIVBZOD-XUFIUVFQSA-N
SMILES O=C1O[C@@H](CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H]1CC(C)C)=O)CC(C)C)=O)CC(=O)O)=O)C(C)C)=O)C(C)C)CCC(=O)O)CCCCCCCCCCCC
Metabolite of Species Details
Bacillus (NCBI:txid1386) 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 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-25-dodecyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (CHEBI:202187) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-25-dodecyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
Manual Xref Database
78436831 ChemSpider
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