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CHEBI:220478 - Virginiafactin C

ChEBI IDCHEBI:220478
ChEBI NameVirginiafactin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H101N9O13
Net Charge0
Average Mass1096.463
Monoisotopic Mass1095.75188
SMILESCCCCCCCCC[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/C55H101N9O13/c1-14-15-16-17-18-19-20-21-37(66)29-46(68)57-39(24-31(2)3)49(70)60-40(25-32(4)5)50(71)58-38(22-23-45(56)67)48(69)59-41(26-33(6)7)52(73)63-44(30-65)53(74)64-47(36(12)13)54(75)61-42(27-34(8)9)51(72)62-43(55(76)77)28-35(10)11/h31-44,47,65-66H,14-30H2,1-13H3,(H2,56,67)(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,61,75)(H,62,72)(H,63,73)(H,64,74)(H,76,77)/t37-,38-,39+,40+,41+,42-,43+,44-,47+/m1/s1
InChIKeyYZNPCOAYYRGZLU-WHWTZJJYSA-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 C (CHEBI:220478) 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-hydroxydodecanoyl]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