CDA2b (CHEBI:219481)

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CHEBI:219481 - CDA2b

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ChEBI ID	CHEBI:219481
ChEBI Name	CDA2b
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C67H81N14O29P
Net Charge	0
Average Mass	1577.428
Monoisotopic Mass	1576.50315
SMILES	CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@@H]1C(=O)N[C@H](Cc2cnc3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H]([C@H](OP(=O)(O)O)C(N)=O)C(=O)N[C@@H](C(C)CC(=O)O)C(=O)N[C@@H](Cc2cnc3ccccc23)C(=O)O[C@@H]1C
InChI	InChI=1S/C67H81N14O29P/c1-4-9-44-54(109-44)66(103)77-43(27-82)61(98)80-51-29(3)108-67(104)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(99)50(28(2)18-46(85)86)79-65(102)53(55(56(68)93)110-111(105,106)107)78-45(84)26-71-57(94)39(21-47(87)88)75-64(101)52(30-14-16-33(83)17-15-30)81-60(97)41(23-49(91)92)73-59(96)40(22-48(89)90)72-58(95)38(74-63(51)100)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83H,4,9,18-23,26-27H2,1-3H3,(H2,68,93)(H,71,94)(H,72,95)(H,73,96)(H,74,100)(H,75,101)(H,76,99)(H,77,103)(H,78,84)(H,79,102)(H,80,98)(H,81,97)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H2,105,106,107)/t28?,29-,38-,39+,40+,41+,42+,43+,44?,50+,51+,52-,53-,54?,55+/m1/s1
InChIKey	WTMASHWTLVHXAV-OQOVWUBXSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces coelicolor A3(2) (ncbitaxon:100226)	-	DOI (10.1002/anie.199704981)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	CDA2b (CHEBI:219481) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
3-[(3S,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(1S)-2-amino-2-oxo-1-phosphonooxyethyl]-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[(2S)-3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-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

Manual Xrefs	Databases
78445703	ChemSpider