CDA3b (CHEBI:219487)

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CHEBI:219487 - CDA3b

ChEBI ID	CHEBI:219487
ChEBI Name	CDA3b
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C67H80N14O25
Net Charge	0
Average Mass	1481.450
Monoisotopic Mass	1480.54190
SMILES	C=C(O)C[C@@H]1NC(=O)[C@@H](Cc2cnc3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)C2OC2CCC)[C@@H](C)OC(=O)[C@H](Cc2cnc3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O
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

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

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	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

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 Xrefs	Databases
78442834	ChemSpider