CHEBI:219487 - CDA3b

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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 CDA3b
ChEBI ID CHEBI:219487
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C67H80N14O25
Net Charge 0
Average Mass 1481.450
Monoisotopic Mass 1480.54190
InChI InChI=1S/C67H80N14O25/c1-4-9-46-55(106-46)66(103)78-45(28-82)62(99)80-51-30(3)105-67(104)44(22-33-26-70-38-13-8-6-11-36(33)38)77-58(95)39(18-19-48(86)87)72-65(102)53(54(92)56(68)93)79-47(85)27-71-57(94)42(23-49(88)89)76-64(101)52(31-14-16-34(84)17-15-31)81-61(98)43(24-50(90)91)74-59(96)40(20-29(2)83)73-60(97)41(75-63(51)100)21-32-25-69-37-12-7-5-10-35(32)37/h5-8,10-17,25-26,30,39-46,51-55,69-70,82-84,92H,2,4,9,18-24,27-28H2,1,3H3,(H2,68,93)(H,71,94)(H,72,102)(H,73,97)(H,74,96)(H,75,100)(H,76,101)(H,77,95)(H,78,103)(H,79,85)(H,80,99)(H,81,98)(H,86,87)(H,88,89)(H,90,91)/t30-,39+,40+,41-,42+,43+,44+,45+,46?,51+,52-,53-,54+,55?/m1/s1
InChIKey XGLCZYVABSAPMJ-AISVKAHBSA-N
SMILES O=C1O[C@@H]([C@H](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[C@H]1CC=4C5=C(C=CC=C5)NC4)=O)CCC(=O)O)=O)[C@H](O)C(=O)N)=O)=O)CC(=O)O)=O)CC(=O)O)CC(O)=C)CC=6C7=C(C=CC=C7)NC6)C
Metabolite of Species Details
Streptomyces coelicolor A3(2) (NCBI:txid100226) See: DOI
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 CDA3b (CHEBI:219487) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[(3S,6S,9R,15S,18R,21S,24S,27R,30S,31R)-15,21-bis(carboxymethyl)-30-[[(2S)-1,3-dihydroxy-2-[[hydroxy-(3-propyloxiran-2-yl)methylidene]amino]propylidene]amino]-9-[(1S)-1,2-dihydroxy-2-iminoethyl]-5,8,11,14,17,20,23,26,29-nonahydroxy-18-(4-hydroxyphenyl)-24-(2-hydroxyprop-2-enyl)-3,27-bis(1H-indol-3-ylmethyl)-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]propanoic acid
Manual Xref Database
78442834 ChemSpider
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