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CHEBI:220483 - Virginiafactin D

ChEBI IDCHEBI:220483
ChEBI NameVirginiafactin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H103N9O13
Net Charge0
Average Mass1110.490
Monoisotopic Mass1109.76753
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@@H](C)CC
InChIInChI=1S/C56H103N9O13/c1-14-16-17-18-19-20-21-22-38(67)30-47(69)58-40(25-32(3)4)50(71)61-41(26-33(5)6)51(72)59-39(23-24-46(57)68)49(70)60-42(27-34(7)8)53(74)64-45(31-66)54(75)65-48(37(13)15-2)55(76)62-43(28-35(9)10)52(73)63-44(56(77)78)29-36(11)12/h32-45,48,66-67H,14-31H2,1-13H3,(H2,57,68)(H,58,69)(H,59,72)(H,60,70)(H,61,71)(H,62,76)(H,63,73)(H,64,74)(H,65,75)(H,77,78)/t37-,38+,39+,40-,41-,42-,43+,44-,45+,48-/m0/s1
InChIKeyIKZMQODPBFEJGI-KCFSDCCJSA-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 D (CHEBI:220483) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-2-[[(2R)-2-[[(2S,3S)-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-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid