Sch 49088 (CHEBI:197721)

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CHEBI:197721 - Sch 49088

ChEBI ID	CHEBI:197721
ChEBI Name	Sch 49088
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C88H123Cl2NO39
Net Charge	0
Average Mass	1889.826
Monoisotopic Mass	1887.70493
SMILES	CCC(C)CCC(ON[C@@]1(C)C[C@H](O[C@@H]2C[C@H](O[C@H]3[C@H](O)C[C@]4(O[C@@H]5[C@@H](C)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@H](OC)[C@H](O[C@@H]8OC[C@@H]9O[C@@]%10(OC[C@@H](OC(=O)c%11c(C)cc(O)cc%11O)[C@@H]%11OCO[C@H]%11%10)O[C@H]9[C@H]8O)O[C@@H]7COC)O[C@H](C)[C@@H]6OC)[C@@H](O)[C@@]5(C)O4)O[C@@H]3C)O[C@H](C)[C@H]2OC(=O)c2c(C)c(Cl)c(O)c(Cl)c2OC)O[C@@H](C)[C@@H]1OC)c1cc(C)ccc1/C=C/CC(=O)O
WURCS	WURCS=2.0/6,6,5/[a1122h-1b_1-5_2OC_6OC][a221h-1a_1-5_3-4OC^SO/3C^RC^RC^ROC(CCCCCC$11/16)O(/14)O(/12)C/10=O/8CO$3/7OCO$6][a2112m-1b_1-5_4OC][a1522m-1b_1-5_3C][ad122m-1b_1-5_4OC(CCCCCC$4/9)C(/8)Cl(/7)O(/6)Cl(/5)OC/3=O][ad611m-1a_1-5_3C_3NOC^X(CCCCCC$5/9)C(/6)C=^ECCCO/15=O/4CCC^XCC/20C_4OC]/1-2-3-4-5-6/d3n2-d4n2-e1n11OC^SC^ROC^RO2/6O*2/6CC^R$3/12O/4C_a1-b1_a4-c1_c3-d1_e3-f1
InChI	InChI=1S/C88H123Cl2NO39/c1-18-36(2)23-25-50(47-26-37(3)22-24-45(47)20-19-21-55(95)96)129-91-85(11)31-57(114-43(9)76(85)108-17)117-51-29-56(113-40(6)67(51)121-80(103)59-39(5)60(89)62(97)61(90)72(59)106-15)120-66-42(8)125-87(30-49(66)94)128-77-44(10)116-84(75(101)86(77,12)130-87)123-73-65(100)82(115-41(7)68(73)105-14)122-69-52(32-104-13)119-83(74(107-16)63(69)98)124-81-64(99)70-54(33-109-81)126-88(127-70)78-71(110-35-111-78)53(34-112-88)118-79(102)58-38(4)27-46(92)28-48(58)93/h19-20,22,24,26-28,36,40-44,49-54,56-57,63-71,73-78,81-84,91-94,97-101H,18,21,23,25,29-35H2,1-17H3,(H,95,96)/b20-19+/t36?,40-,41-,42-,43+,44-,49-,50?,51-,52-,53-,54+,56+,57+,63+,64-,65-,66-,67-,68+,69-,70-,71+,73-,74+,75-,76+,77-,78-,81+,82+,83+,84+,85+,86-,87-,88-/m1/s1
InChIKey	PDHAFGZSGWUAHJ-BXAGPYBQSA-N

Species of Metabolite	Component	Source	Comments
Micromonospora carbonacea (ncbitaxon:47853)	-	DOI (10.1016/s0040-4039(98)01923-6)

ChEBI Ontology

Outgoing Relation(s)
	Sch 49088 (CHEBI:197721) is a oligosaccharide (CHEBI:50699)

IUPAC Name
(E)-4-[2-[1-[[(2S,3R,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,2'R,3'S,3aR,4R,4'R,6S,7S,7aR)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(3aR,3'aS,4R,6'S,7R,7'R,7aS,7'aS)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7'-hydroxyspiro[3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4,2'-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6'-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4',7-dihydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-3-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyl)oxy-2-methyloxan-4-yl]oxy-3-methoxy-2,4-dimethyloxan-4-yl]amino]oxy-4-methylhexyl]-4-methylphenyl]but-3-enoic acid

IUPAC Name

(E)-4-[2-[1-[[(2S,3R,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,2'R,3'S,3aR,4R,4'R,6S,7S,7aR)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(3aR,3'aS,4R,6'S,7R,7'R,7aS,7'aS)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7'-hydroxyspiro[3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4,2'-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6'-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4',7-dihydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-3-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyl)oxy-2-methyloxan-4-yl]oxy-3-methoxy-2,4-dimethyloxan-4-yl]amino]oxy-4-methylhexyl]-4-methylphenyl]but-3-enoic acid

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8164771	ChemSpider