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CHEBI:222649 - Chitinovorin D

ChEBI IDCHEBI:222649
ChEBI NameChitinovorin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H62N14O14S
Net Charge0
Average Mass959.054
Monoisotopic Mass958.42906
SMILESC[C@H](N)C(=O)N[C@H](CCCN=C(N)N)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)[C@H](O)CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@](NC=O)(NC(=O)CCC[C@H](N)C(=O)O)[C@@H]2SC1
InChIInChI=1S/C37H62N14O14S/c1-17(38)29(58)48-21(7-4-10-44-35(40)41)23(53)12-26(56)47-18(2)30(59)49-22(8-5-11-45-36(42)43)24(54)13-27(57)65-14-19-15-66-34-37(46-16-52,33(64)51(34)28(19)32(62)63)50-25(55)9-3-6-20(39)31(60)61/h16-18,20-24,34,53-54H,3-15,38-39H2,1-2H3,(H,46,52)(H,47,56)(H,48,58)(H,49,59)(H,50,55)(H,60,61)(H,62,63)(H4,40,41,44)(H4,42,43,45)/t17-,18-,20-,21+,22-,23-,24+,34-,37-/m0/s1
InChIKeyGCPKIYOLMMZEDT-SXCIVQMSSA-N
Species of MetaboliteComponentSourceComments
Flavobacterium (ncbitaxon:237) - PubMed (3839232)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Chitinovorin D (CHEBI:222649) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
(6S,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(3R,4S)-4-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-aminopropanoyl]amino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]amino]propanoyl]amino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-ormamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Manual XrefsDatabases
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