Chromomycin A2-1 (CHEBI:213052)

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CHEBI:213052 - Chromomycin A2-1

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ChEBI ID	CHEBI:213052
ChEBI Name	Chromomycin A2-1
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C52H74O23
Net Charge	0
Average Mass	1067.141
Monoisotopic Mass	1066.46209
SMILES	COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)C1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
WURCS	WURCS=2.0/3,4,3/[ad122m-1b_1-5][ad112m-1b_1-5_4OCC/3=O][ad611m-1a_1-5_3C_4OCCC/4C/3=O]/1-2-1-3/a1n2-b1n11O(CCCCCCCC$5/6CC$3/12)C(/11)O(/9)CC^XC^XCC^XC^XC/20O/19O/18=O/17OC/16C^XO*2/27C($8/7)O/30=O_a3-c1_c3-d1
InChI	InChI=1S/C52H74O23/c1-19(2)51(63)75-50-25(8)69-37(18-52(50,10)64)73-33-16-35(66-22(5)43(33)59)72-32-17-36(67-23(6)42(32)58)74-49-29(48(65-11)46(62)41(57)21(4)53)13-27-12-28-14-31(20(3)40(56)38(28)44(60)39(27)45(49)61)71-34-15-30(55)47(24(7)68-34)70-26(9)54/h12,14,19,21-25,29-30,32-37,41-43,47-50,53,55-60,64H,13,15-18H2,1-11H3/t21?,22-,23-,24-,25+,29?,30-,32-,33-,34+,35+,36+,37+,41?,42-,43-,47+,48?,49?,50+,52+/m1/s1
InChIKey	NVSPKVYJPBAIDN-LHJRQPDDSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	DOI (10.1177/1934578x1701200427)

ChEBI Ontology

Outgoing Relation(s)
	Chromomycin A2-1 (CHEBI:213052) is a oligosaccharide (CHEBI:50699)

IUPAC Name
[(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[6-[(2S,4R,5R,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate

Manual Xrefs	Databases
63002666	ChemSpider