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CHEBI:220465 - Virginiafactin A

ChEBI IDCHEBI:220465
ChEBI NameVirginiafactin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H97N9O13
Net Charge0
Average Mass1068.409
Monoisotopic Mass1067.72058
SMILESCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIInChI=1S/C53H97N9O13/c1-14-15-16-17-18-19-35(64)27-44(66)55-37(22-29(2)3)47(68)58-38(23-30(4)5)48(69)56-36(20-21-43(54)65)46(67)57-39(24-31(6)7)50(71)61-42(28-63)51(72)62-45(34(12)13)52(73)59-40(25-32(8)9)49(70)60-41(53(74)75)26-33(10)11/h29-42,45,63-64H,14-28H2,1-13H3,(H2,54,65)(H,55,66)(H,56,69)(H,57,67)(H,58,68)(H,59,73)(H,60,70)(H,61,71)(H,62,72)(H,74,75)/t35-,36-,37+,38+,39+,40-,41+,42-,45+/m1/s1
InChIKeyBSSWFLXSPXRCKV-LSCJSURTSA-N
Species of MetaboliteComponentSourceComments
Pseudomonasspecies QS1027 (ncbitaxon:2056244) - DOI (10.1039/c9sc03633d)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Virginiafactin A (CHEBI:220465) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid