CHEBI:201156 - [Ile4]Surfactin

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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 [Ile4]Surfactin
ChEBI ID CHEBI:201156
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/c1-13-34(12)45-51(70)57-40(28-44(63)64)49(68)55-38(24-31(6)7)48(67)58-41(26-33(10)11)52(71)72-35(20-18-16-14-15-17-19-29(2)3)27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(4)5)47(66)56-39(25-32(8)9)50(69)59-45/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t34?,35?,36-,37+,38?,39?,40+,41?,45+/m1/s1
InChIKey QEGFOSWCWBEMBL-HTDZGTMDSA-N
SMILES O=C1OC(CC(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(CC(C)C)C(N[C@H](C(N[C@H](C(NC(C(NC1CC(C)C)=O)CC(C)C)=O)CC(=O)O)=O)C(CC)C)=O)CC(C)C)CCC(=O)O)CCCCCCCC(C)C
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 [Ile4]Surfactin (CHEBI:201156) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[(9S,12S,18S,21R)-12-butan-2-yl-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
Manual Xref Database
78445582 ChemSpider
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