CHEBI:199659 - Maltacine D1a

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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 D1a
ChEBI ID CHEBI:199659
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C67H94N14O22
Net Charge 0
Average Mass 1447.565
Monoisotopic Mass 1446.66671
InChI InChI=1S/C67H94N14O22/c1-5-33(2)53-67(102)103-32-42(86)31-50(76-62(97)47(28-36-10-16-39(83)17-11-36)75-57(92)45(22-24-51(69)87)74-56(91)43-9-7-27-70-43)60(95)71-34(3)55(90)72-46(23-25-52(88)89)58(93)80-54(35(4)82)64(99)77-48(29-37-12-18-40(84)19-13-37)61(96)73-44(8-6-26-68)59(94)81-66(101)65(100)78-49(63(98)79-53)30-38-14-20-41(85)21-15-38/h10-21,33-35,42-50,53-54,66,70,82-86,101H,5-9,22-32,68H2,1-4H3,(H2,69,87)(H,71,95)(H,72,90)(H,73,96)(H,74,91)(H,75,92)(H,76,97)(H,77,99)(H,78,100)(H,79,98)(H,80,93)(H,81,94)(H,88,89)/t33?,34?,35?,42?,43-,44?,45?,46?,47?,48?,49?,50?,53?,54?,66?/m0/s1
InChIKey NVQSOBYWDGPCAF-LMMNZZMASA-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)O)=O)CCCN)=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 D1a (CHEBI:199659) 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-9,29-dihydroxy-18-(1-hydroxyethyl)-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
78445755 ChemSpider
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