CHEBI:210212 - Dinghupeptin B

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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 B
ChEBI ID CHEBI:210212
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C49H67N9O14
Net Charge 0
Average Mass 1006.124
Monoisotopic Mass 1005.48075
InChI InChI=1S/C49H67N9O14/c1-7-27(2)42(63)53-33(17-20-38(50)61)44(65)56-41-29(4)72-49(70)28(3)52-45(66)36(25-31-13-15-32(60)16-14-31)57(5)48(69)37(26-30-11-9-8-10-12-30)58-40(71-6)22-19-35(47(58)68)55-43(64)34(54-46(41)67)18-21-39(62)51-23-24-59/h7-16,28-29,33-37,40-41,59-60H,17-26H2,1-6H3,(H2,50,61)(H,51,62)(H,52,66)(H,53,63)(H,54,67)(H,55,64)(H,56,65)/b27-7+/t28-,29+,33-,34-,35-,36-,37-,40+,41-/m0/s1
InChIKey NFCQEJKKOQOJJM-TTYFGDPKSA-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)OC)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 B (CHEBI:210212) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-15-[3-(2-hydroxyethylamino)-3-oxopropyl]-5-[(4-hydroxyphenyl)methyl]-21-methoxy-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
78439127 ChemSpider
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