CHEBI:215807 - DaCDA4b

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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 DaCDA4b
ChEBI ID CHEBI:215807
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C61H72N14O24
Net Charge 0
Average Mass 1385.321
Monoisotopic Mass 1384.48439
InChI InChI=1S/C61H72N14O24/c1-25(15-42(79)80)46-57(94)71-40(17-29-22-65-35-10-6-4-8-32(29)35)61(98)99-26(2)47(74-52(89)33(62)24-76)58(95)69-36(16-28-21-64-34-9-5-3-7-31(28)34)54(91)67-38(19-44(83)84)55(92)68-39(20-45(85)86)56(93)75-48(27-11-13-30(77)14-12-27)59(96)70-37(18-43(81)82)53(90)66-23-41(78)72-49(60(97)73-46)50(87)51(63)88/h3-14,21-22,25-26,33,36-40,46-50,64-65,76-77,87H,15-20,23-24,62H2,1-2H3,(H2,63,88)(H,66,90)(H,67,91)(H,68,92)(H,69,95)(H,70,96)(H,71,94)(H,72,78)(H,73,97)(H,74,89)(H,75,93)(H,79,80)(H,81,82)(H,83,84)(H,85,86)/t25-,26+,33-,36+,37-,38-,39-,40?,46-,47-,48+,49+,50-/m1/s1
InChIKey GEFWPHIPDRDGMI-RTHLYUPHSA-N
SMILES O=C1O[C@H]([C@@H](NC(=O)[C@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C2=CC=C(O)C=C2)C(N[C@@H](C(NCC(N[C@H](C(N[C@@H](C(NC1CC=3C4=C(C=CC=C4)NC3)=O)[C@@H](CC(=O)O)C)=O)[C@@H](O)C(=O)N)=O)=O)CC(=O)O)=O)CC(=O)O)CC(=O)O)CC=5C6=C(C=CC=C6)NC5)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) 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 DaCDA4b (CHEBI:215807) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3R)-3-[(6R,9S,15R,18S,21R,24R,27S,30R,31S)-9-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-30-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid