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Notoginsenoside A

PropertiesImage
MNX_IDMNXM128757 Image of MNXM128757
referencechebi:230887
formulaC54H92O24
global charge0
mol weight1125.306
InChIKeyNPZAABKZLIBPQV-FDUYOZAUSA-N
InChIInChI=1S/C54H92O24/c1-49(2,70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)26(20-56)73-46/h9,13,23-48,55-70H,10-12,14-22H2,1-8H3/b13-9+/t23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1
SMILESCC(C)(O)/C=C/C[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C54H92O24/c1-49(2,70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)26(20-56)73-46/h9,13,23-48,55-70H,10-12,14-22H2,1-8H3/b13-9+/t23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1 Image of MNXM128757
SMILES (mnx)[CH3:1][C:49]([CH3:2])(/[CH:13]=[CH:9]/[CH2:14][C@@:54]([CH3:8])([C@H:23]1[CH2:10][CH2:16][C@:53]2([CH3:7])[C@@H:32]1[C@H:24]([OH:58])[CH2:18][C@@H:30]1[C@@:51]3([CH3:5])[CH2:15][CH2:12][C@H:31]([O:76][C@H:48]4[C@H:44]([O:77][C@H:46]5[C@H:42]([OH:68])[C@@H:38]([OH:64])[C@H:34]([OH:60])[C@@H:26]([CH2:20][OH:56])[O:73]5)[C@@H:40]([OH:66])[C@H:35]([OH:61])[C@@H:27]([CH2:21][OH:57])[O:74]4)[C:50]([CH3:3])([CH3:4])[C@@H:29]3[CH2:11][CH2:17][C@:52]12[CH3:6])[O:78][C@H:47]1[C@H:43]([OH:69])[C@@H:39]([OH:65])[C@H:36]([OH:62])[C@@H:28]([CH2:22][O:71][C@H:45]2[C@H:41]([OH:67])[C@@H:37]([OH:63])[C@H:33]([OH:59])[C@@H:25]([CH2:19][OH:55])[O:72]2)[O:75]1)[OH:70]
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

CHEBI:230887
chebi:230887
NPZAABKZLIBPQV-FDUYOZAUSA-N 		Notoginsenoside A
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
hmdb:HMDB0030534
NPZAABKZLIBPQV-UKTHLTGXSA-N 		Notoginsenoside A
(+)-Notoginsenoside a
2-{[(4E)-2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

hmdb:HMDB30534 		secondary/obsolete/fantasy identifier