CHEBI:225706 - Maltacine C1a

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Maltacine C1a
ChEBI ID CHEBI:225706
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C70H100N14O21
Net Charge 0
Average Mass 1473.647
Monoisotopic Mass 1472.71875
InChI InChI=1S/C70H100N14O21/c1-7-36(4)57-70(104)105-34-45(89)33-53(80-65(99)50(30-39-12-18-42(86)19-13-39)79-62(96)48(24-26-54(72)90)76-60(94)46-11-9-29-73-46)67(101)82-56(35(2)3)68(102)77-49(25-27-55(91)92)63(97)84-58(38(6)85)69(103)81-51(31-40-14-20-43(87)21-15-40)64(98)75-47(10-8-28-71)61(95)74-37(5)59(93)78-52(66(100)83-57)32-41-16-22-44(88)23-17-41/h12-23,35-38,45-53,56-58,73,85-89H,7-11,24-34,71H2,1-6H3,(H2,72,90)(H,74,95)(H,75,98)(H,76,94)(H,77,102)(H,78,93)(H,79,96)(H,80,99)(H,81,103)(H,82,101)(H,83,100)(H,84,97)(H,91,92)/t36?,37?,38?,45?,46-,47?,48?,49?,50?,51?,52?,53?,56?,57?,58?/m0/s1
InChIKey KWUUIADMVWGVAO-OULBAFNQSA-N
SMILES O=C1OCC(O)CC(NC(=O)C(NC(=O)C(NC(=O)[C@H]2NCCC2)CCC(=O)N)CC3=CC=C(O)C=C3)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(NC(C(NC(C(NC(C(NC1C(CC)C)=O)CC4=CC=C(O)C=C4)=O)C)=O)CCCN)=O)CC5=CC=C(O)C=C5)C(O)C)CCC(=O)O)C(C)C
Metabolite of Species Details
Bacillus (NCBI:txid1386) 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 Maltacine C1a (CHEBI:225706) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[27-[[2-[[5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-12-(3-aminopropyl)-3-butan-2-yl-29-hydroxy-18-(1-hydroxyethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-9-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-24-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-21-yl]propanoic acid
Manual Xref Database
78445761 ChemSpider
View more database links