CHEBI:219685 - CDA4a

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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 CDA4a
ChEBI ID CHEBI:219685
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C67H78N14O26
Net Charge 0
Average Mass 1495.433
Monoisotopic Mass 1494.52117
InChI InChI=1S/C67H78N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,20,24-25,28-29,38-41,43-44,50-55,69-70,82-83,93H,4,9,18-19,21-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/b42-20+/t28?,29-,38-,39+,40+,41+,43+,44?,50+,51?,52-,53-,54?,55?/m1/s1
InChIKey NQOKDPHJXPKXGQ-IANLQVDISA-N
SMILES O=C/1O[C@@H](C(NC(=O)[C@@H](NC(=O)C2OC2CCC)CO)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C3=CC=C(O)C=C3)C(N[C@H](C(NCC(N[C@@H](C(N[C@H](C(N\C1=C\C=4C5=C(C=CC=C5)NC4)=O)C(CC(=O)O)C)=O)C(O)C(=O)N)=O)=O)CC(=O)O)=O)CC(=O)O)CC(=O)O)CC=6C7=C(C=CC=C7)NC6)C
Metabolite of Species Details
Streptomyces coelicolor A3(2) (NCBI:txid100226) 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 )
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ChEBI Ontology
Outgoing CDA4a (CHEBI:219685) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[(3E,6S,9R,15S,18R,21S,24S,27R,31R)-15,21,24-tris(carboxymethyl)-30-[[(2S)-1,3-dihydroxy-2-[[hydroxy-(3-propyloxiran-2-yl)methylidene]amino]propylidene]amino]-9-(1,2-dihydroxy-2-iminoethyl)-5,8,11,14,17,20,23,26,29-nonahydroxy-18-(4-hydroxyphenyl)-27-(1H-indol-3-ylmethyl)-3-(1H-indol-3-ylmethylidene)-31-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-6-yl]butanoic acid
Manual Xref Database
78445766 ChemSpider
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