CHEBI:213182 - Molabetaamide

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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 Molabetaamide
ChEBI ID CHEBI:213182
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H66N8O13
Net Charge 0
Average Mass 963.099
Monoisotopic Mass 962.47493
InChI InChI=1S/C48H66N8O13/c1-9-14-36(59)49-26(5)41(61)53-39(27(6)57)44(64)54-40-28(7)69-48(68)38(25(3)4)52-43(63)34(23-30-17-19-31(58)20-18-30)55(8)47(67)35(24-29-15-12-11-13-16-29)56-37(60)22-21-33(46(56)66)51-42(62)32(10-2)50-45(40)65/h10-13,15-20,25-28,33-35,37-40,57-58,60H,9,14,21-24H2,1-8H3,(H,49,59)(H,50,65)(H,51,62)(H,52,63)(H,53,61)(H,54,64)/b32-10-/t26-,27+,28+,33-,34-,35-,37+,38-,39-,40-/m0/s1
InChIKey KXSGCAPYMUMVSH-VFYPFKDGSA-N
SMILES O=C/1N[C@@H]2C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(O[C@@H]([C@@H](C(N\C1=C/C)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC)C)[C@H](O)C)C)=O)C(C)C)CC3=CC=C(O)C=C3)C)CC4=CC=CC=C4)[C@H](O)CC2
Metabolite of Species Details
Dichothrix (NCBI:txid1316747) 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 Molabetaamide (CHEBI:213182) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S,3R)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-hydroxybutanamide
Manual Xref Database
24662743 ChemSpider
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