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platycodin D

PropertiesImage
MNX_IDMNXM108082 Image of MNXM108082
referencechebi:70436
formulaC57H92O28
global charge0
mol weight1225.335
InChIKeyCYBWUNOAQPMRBA-NDTOZIJESA-N
InChIInChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1 Image of MNXM108082
SMILES (mnx)[CH3:1][C@H:23]1[C@H:40]([O:81][C@H:45]2[C@H:39]([OH:72])[C@@H:41]([O:82][C@H:49]3[C@H:43]([OH:73])[C@:56]([CH2:21][OH:61])([OH:75])[CH2:22][O:78]3)[C@H:28]([OH:64])[CH2:18][O:76]2)[C@@H:36]([OH:69])[C@@H:38]([OH:71])[C@H:46]([O:83][C@@H:42]2[C@@H:33]([OH:66])[C@@H:27]([OH:63])[CH2:17][O:77][C@H:48]2[O:85][C:50]([C@:57]23[CH2:12][CH2:11][C:51]([CH3:2])([CH3:3])[CH2:13][C@H:25]2[C:24]2=[CH:7][CH2:8][C@@H:30]4[C@@:52]5([CH3:4])[CH2:14][C@H:26]([OH:62])[C@H:44]([O:84][C@H:47]6[C@H:37]([OH:70])[C@@H:35]([OH:68])[C@H:34]([OH:67])[C@@H:29]([CH2:16][OH:58])[O:80]6)[C:55]([CH2:19][OH:59])([CH2:20][OH:60])[C@@H:31]5[CH2:9][CH2:10][C@@:53]4([CH3:5])[C@:54]2([CH3:6])[CH2:15][C@H:32]3[OH:65])=[O:74])[O:79]1
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:70436
chebi:70436
CYBWUNOAQPMRBA-NDTOZIJESA-N 		platycodin D
Olean-12-en-28-oic acid, 3-(beta-D-glucopyranosyloxy)-2,16,23,24-tetrahydroxy-, O-D-apio-beta-D-furanosyl-(1->3)-O-beta-D-xylopyranosyl-(1->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-L-arabinopyranosyl ester, (2beta,3beta,16alpha)-

seed.compound:cpd17541
seedM:cpd17541
kegg.compound:C17410
keggC:C17410
CYBWUNOAQPMRBA-NDTOZIJESA-N 		Platycodin D
hmdb:HMDB0256634
CYBWUNOAQPMRBA-UHFFFAOYSA-N 		Platycodin D
3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
3|a-(|a-D-Glucopyranosyloxy)-2|a,16|a,23,24-tetrahydroxy-O-D-apio-|a-D-furanosyl-(1 inverted exclamation marku3)-O-|a-D-xylopyranosyl-(1 inverted exclamation marku4)-O-6-deoxy-olean-12-en-28-Oate

keggC:M_C17410
seedM:M_cpd17541 		secondary/obsolete/fantasy identifier