FD-594 (CHEBI:199023)

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CHEBI:199023 - FD-594

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ChEBI ID	CHEBI:199023
ChEBI Name	FD-594
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C47H56O20
Net Charge	0
Average Mass	940.945
Monoisotopic Mass	940.33649
SMILES	CCCC1Cc2cc3c(c(O)c2C(=O)O1)-c1c(c(OC)c2oc4ccc(O[C@H]5C[C@@H](O)[C@H](O[C@H]6C[C@@H](O)[C@H](O[C@H]7C[C@@H](OC)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)c(O)c4c(=O)c2c1O)C(O)C3O
WURCS	WURCS=2.0/3,3,2/[ad122m-1b_1-5_1O(CCCCCCCCCCCCC$10/9CCCOCCC$3/20$5/18$7/17)OC(/16)C^XC^X($11/15)O/26O/25O(/14)COC^XCCC/32C($13/8)O/30=O(/6)=O(/4)O][ad122m-1b_1-5][ad122m-1b_1-5_3OC]/1-2-3/a4-b1_b4-c1
InChI	InChI=1S/C47H56O20/c1-7-8-20-11-19-12-21-31(39(53)30(19)47(57)63-20)33-34(42(56)37(21)51)45(59-6)46-35(41(33)55)40(54)32-24(65-46)9-10-25(38(32)52)64-27-13-22(48)43(17(3)61-27)66-28-14-23(49)44(18(4)62-28)67-29-15-26(58-5)36(50)16(2)60-29/h9-10,12,16-18,20,22-23,26-29,36-37,42-44,48-53,55-56H,7-8,11,13-15H2,1-6H3/t16-,17-,18-,20?,22-,23-,26-,27+,28+,29+,36-,37?,42?,43-,44-/m1/s1
InChIKey	AUXDHORIJUSTHY-SHXGDCNXSA-N

Species of Metabolite	Component	Source	Comments
Streptomycesspecies TA-0256 (ncbitaxon:573242)	-	PubMed (9589063)

ChEBI Ontology

Outgoing Relation(s)
	FD-594 (CHEBI:199023) is a oligosaccharide (CHEBI:50699)

IUPAC Name
3,12,13,22,26-pentahydroxy-21-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione

Manual Xrefs	Databases
8095038	ChemSpider