CHEBI:223942 - Maltacine D1c

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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 Maltacine D1c
ChEBI ID CHEBI:223942
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C69H98N14O22
Net Charge 0
Average Mass 1475.619
Monoisotopic Mass 1474.69801
InChI InChI=1S/C69H98N14O22/c1-5-35(2)56-69(104)105-34-44(89)32-52(79-65(100)49(29-38-11-17-41(86)18-12-38)77-61(96)47(23-25-54(71)90)76-59(94)45-10-8-28-72-45)63(98)73-36(3)58(93)74-48(24-26-55(91)92)62(97)83-57(37(4)85)68(103)80-50(30-39-13-19-42(87)20-14-39)64(99)75-46(9-6-7-27-70)60(95)81-53(33-84)67(102)78-51(66(101)82-56)31-40-15-21-43(88)22-16-40/h11-22,35-37,44-53,56-57,72,84-89H,5-10,23-34,70H2,1-4H3,(H2,71,90)(H,73,98)(H,74,93)(H,75,99)(H,76,94)(H,77,96)(H,78,102)(H,79,100)(H,80,103)(H,81,95)(H,82,101)(H,83,97)(H,91,92)/t35?,36?,37?,44?,45-,46?,47?,48?,49?,50?,51?,52?,53?,56?,57?/m0/s1
InChIKey ILXMRCOUNDMYCI-NKIAMLMBSA-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)CO)=O)CCCCN)=O)CC5=CC=C(O)C=C5)C(O)C)CCC(=O)O)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 D1c (CHEBI:223942) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[12-(4-aminobutyl)-27-[[2-[[5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-butan-2-yl-29-hydroxy-18-(1-hydroxyethyl)-9-(hydroxymethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-21-yl]propanoic acid
Manual Xref Database
78445760 ChemSpider
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