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Tragopogonsaponin D

PropertiesImage
MNX_IDMNXM144931 Image of MNXM144931
referencehmdb:HMDB0037915
formulaC57H82O22
global charge0
mol weight1119.261
InChIKeyVPRXKSGJJTXNTG-IILVBNMYSA-N
InChIInChI=1S/C57H82O22/c1-52(2)19-20-57(51(71)79-50-46(38(62)29(59)25-73-50)77-37(61)14-10-26-9-12-30(31(21-26)72-8)74-48-43(67)40(64)39(63)32(24-58)75-48)28(22-52)27-11-13-34-54(5)17-16-36(76-49-44(68)41(65)42(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)60/h9-12,14,21,28-29,32-36,38-46,48-50,58-60,62-68H,13,15-20,22-25H2,1-8H3,(H,69,70)/b14-10+/t28-,29-,32+,33?,34?,35+,36-,38-,39+,40-,41-,42-,43+,44+,45-,46+,48+,49+,50-,54-,55+,56+,57+/m0/s1
SMILESCOC1=CC(/C=C/C(=O)O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C57H82O22/c1-52(2)19-20-57(51(71)79-50-46(38(62)29(59)25-73-50)77-37(61)14-10-26-9-12-30(31(21-26)72-8)74-48-43(67)40(64)39(63)32(24-58)75-48)28(22-52)27-11-13-34-54(5)17-16-36(76-49-44(68)41(65)42(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)60/h9-12,14,21,28-29,32-36,38-46,48-50,58-60,62-68H,13,15-20,22-25H2,1-8H3,(H,69,70)/b14-10+/t28-,29-,32+,33?,34?,35+,36-,38-,39+,40-,41-,42-,43+,44+,45-,46+,48+,49+,50-,54-,55+,56+,57+/m0/s1 Image of MNXM144931
SMILES (mnx)[CH3:1][C:52]1([CH3:2])[CH2:19][CH2:20][C@@:57]2([C:51](=[O:71])[O:79][C@H:50]3[C@H:46]([O:77][C:37](/[CH:14]=[CH:10]/[C:26]4=[CH:21][C:31]([O:72][CH3:8])=[C:30]([O:74][C@H:48]5[C@H:43]([OH:67])[C@@H:40]([OH:64])[C@H:39]([OH:63])[C@@H:32]([CH2:24][OH:58])[O:75]5)[CH:12]=[CH:9]4)=[O:61])[C@@H:38]([OH:62])[C@@H:29]([OH:59])[CH2:25][O:73]3)[C@@H:28]([CH2:22]1)[C:27]1=[CH:11][CH2:13][CH:34]3[C@@:54]4([CH3:5])[CH2:17][CH2:16][C@H:36]([O:76][C@H:49]5[C@H:44]([OH:68])[C@@H:41]([OH:65])[C@H:42]([OH:66])[C@@H:45]([C:47](=[O:69])[OH:70])[O:78]5)[C:53]([CH3:3])([CH3:4])[CH:33]4[CH2:15][CH2:18][C@@:55]3([CH3:6])[C@:56]1([CH3:7])[CH2:23][C@H:35]2[OH:60]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription
hmdb:HMDB0037915
VPRXKSGJJTXNTG-IILVBNMYSA-N 		Tragopogonsaponin D
(2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6R)-6-{[(3S,6ar,6BS,8R,8ar,12as,14BR)-8a-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

hmdb:HMDB37915 		secondary/obsolete/fantasy identifier