CHEBI:210205 - Dinghupeptin 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 Dinghupeptin A
ChEBI ID CHEBI:210205
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C48H65N9O14
Net Charge 0
Average Mass 992.097
Monoisotopic Mass 991.46510
InChI InChI=1S/C48H65N9O14/c1-6-26(2)41(63)52-32(16-19-37(49)60)43(65)55-40-28(4)71-48(70)27(3)51-44(66)35(24-30-12-14-31(59)15-13-30)56(5)47(69)36(25-29-10-8-7-9-11-29)57-39(62)21-18-34(46(57)68)54-42(64)33(53-45(40)67)17-20-38(61)50-22-23-58/h6-15,27-28,32-36,39-40,58-59,62H,16-25H2,1-5H3,(H2,49,60)(H,50,61)(H,51,66)(H,52,63)(H,53,67)(H,54,64)(H,55,65)/b26-6+/t27-,28+,32-,33-,34-,35-,36-,39+,40-/m0/s1
InChIKey QWIPLKRRZPLLFU-VHRUOTHWSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/C)CCC(=O)N)C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1C)=O)CC3=CC=C(O)C=C3)C)=O)CC4=CC=CC=C4)C2=O)O)CCC(=O)NCCO)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Dinghupeptin A (CHEBI:210205) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-15-[3-(2-hydroxyethylamino)-3-oxopropyl]-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide
Manual Xref Database
78439126 ChemSpider
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