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CHEBI:199659 - Maltacine D1a

ChEBI IDCHEBI:199659
ChEBI NameMaltacine D1a
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC67H94N14O22
Net Charge0
Average Mass1447.565
Monoisotopic Mass1446.66671
SMILESCCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(O)NC(=O)C(CCCN)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(N)=O)NC(=O)[C@@H]2CCCN2)CC(O)COC1=O
InChIInChI=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
InChIKeyNVQSOBYWDGPCAF-LMMNZZMASA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (16178056)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
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
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