Ristocetin A sulfate (CHEBI:201735)

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:201735 - Ristocetin A sulfate

ChEBI ID	CHEBI:201735
ChEBI Name	Ristocetin A sulfate
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C95H110N8O44.H2O4S
Net Charge	0
Average Mass	2166.016
Monoisotopic Mass	2164.62897
SMILES	COC(=O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(NC(=O)C(N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)C(O)c4ccc(cc4)Oc4cc3cc(c4OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)Oc3ccc(cc3)C2OC2CC(N)C(O)C(C)O2)c2ccc(O)c(c2)-c2c(OC3OC(CO)C(O)C(O)C3O)cc(O)cc21.O=S(=O)(O)O
WURCS	WURCS=2.0/4,6,4/[axxxxh-1x_1-5][adxxxm-1x_1-5_3N][axxxh-1x_1-5][axxxxm-1x_1-5]/1-2-1-1-3-4/a1n1-b1n2-c1n31O(CCCCCC$3/8)O(CCCCCC$10/13)C^XC^XCNC^X(CCCCCC$21/25)O(/24)C(/23)O(CCCCCC$30/35)O(/32)C^XCN$17/38=O/37N/20CNC^XCNC^X(CCCCCCCCC$51/50CCC$48)/44($6/57)O(/56)O3(/54)O(/52)C^XNCC^XC^XO2/68(CCCCCC$71/74)O($4)/67NC$47/79=O/66=O/64COC/82=O/45=O/42=O/18=O/16O_a2-d1_a6-f1_d2-e1
InChI	InChI=1S/C95H110N8O44.H2O4S/c1-30-47(109)18-37-20-49(30)139-50-19-35(9-16-46(50)108)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)137-52-21-38-22-53(81(52)145-95-83(76(121)72(117)56(143-95)29-134-91-78(123)73(118)67(112)32(3)136-91)147-94-82(75(120)71(116)55(27-105)142-94)146-92-77(122)69(114)48(110)28-133-92)138-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)135-57)65-89(130)101-63(90(131)132-4)43-23-39(106)24-51(140-93-79(124)74(119)70(115)54(26-104)141-93)58(43)42-17-36(10-15-45(42)107)60(85(126)103-65)98-87(128)62(38)99-86(127)61(37)100-88(64)129;1-5(2,3)4/h5-24,31-32,44,48,54-57,59-80,82-83,91-95,104-124H,25-29,96-97H2,1-4H3,(H,98,128)(H,99,127)(H,100,129)(H,101,130)(H,102,125)(H,103,126);(H2,1,2,3,4)
InChIKey	HHRPQUHYQBGHHF-UHFFFAOYSA-N

ChEBI Ontology

Outgoing Relation(s)
	Ristocetin A sulfate (CHEBI:201735) is a oligosaccharide (CHEBI:50699)

IUPAC Name
[(2S,3R,4R,6R)-6-[[(1S,2R,18R,19R,22R,34S,37R,40R,52S)-22-azaniumyl-64-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-18,26,31,44,49-pentahydroxy-52-methoxycarbonyl-30-methyl-21,35,38,54,56,59-hexaoxo-47-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium;sulate

IUPAC Name

[(2S,3R,4R,6R)-6-[[(1S,2R,18R,19R,22R,34S,37R,40R,52S)-22-azaniumyl-64-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-18,26,31,44,49-pentahydroxy-52-methoxycarbonyl-30-methyl-21,35,38,54,56,59-hexaoxo-47-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium;sulate

Manual Xrefs	Databases
68895010	ChemSpider