CHEBI:220465 - Virginiafactin A

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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 Virginiafactin A
ChEBI ID CHEBI:220465
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000085646088
Download Molfile XML SDF
Formula C53H97N9O13
Net Charge 0
Average Mass 1068.409
Monoisotopic Mass 1067.72058
InChI InChI=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
InChIKey BSSWFLXSPXRCKV-LSCJSURTSA-N
SMILES O=C(O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCC)CC(C)C)CC(C)C)CCC(=O)N)CC(C)C)CO)C(C)C)CC(C)C)CC(C)C
Metabolite of Species Details
Pseudomonasspecies QS1027 (NCBI:txid2056244) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 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