Showing metabocard for Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-4-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester (HMDB0036269)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 21:21:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:54:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0036269 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-4-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-4-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-4-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0036269 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-4-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)
Mrv0541 05061309002D
150163 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0036269 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-4-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)HMDB0036269
RDKit 3D
Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apios...
310323 0 0 0 0 0 0 0 0999 V2000
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7.5182 2.5030 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0325 4.4784 2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 4.0517 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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7 9 1 0
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10 12 1 0
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19 21 1 0
21 22 1 0
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27 28 1 0
28 29 1 0
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30 31 1 0
31 32 1 0
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86 87 1 0
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100101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 1 0
104106 1 0
106107 1 0
104108 1 0
108109 1 0
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110111 1 0
92112 1 0
112113 1 0
113114 1 0
114115 1 0
115116 1 0
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119120 1 0
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123124 1 0
112125 1 0
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127128 1 0
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81 29 1 0
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84 21 1 0
110 94 1 0
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26180 1 0
26181 1 0
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27183 1 0
27184 1 0
28185 1 0
30186 1 0
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32189 1 0
34190 1 0
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35193 1 0
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36195 1 0
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39198 1 0
41199 1 0
44200 1 0
45201 1 0
46202 1 0
47203 1 0
49204 1 0
51205 1 0
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52208 1 0
53209 1 0
54210 1 0
55211 1 0
56212 1 0
57213 1 0
58214 1 0
59215 1 0
61216 1 0
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64218 1 0
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65220 1 0
66221 1 0
67222 1 0
68223 1 0
69224 1 0
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82240 1 0
82241 1 0
83242 1 0
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91249 1 0
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91251 1 0
92252 1 0
94253 1 0
96254 1 0
96255 1 0
97256 1 0
98257 1 0
99258 1 0
101259 1 0
103260 1 0
103261 1 0
105262 1 0
106263 1 0
106264 1 0
107265 1 0
108266 1 0
109267 1 0
110268 1 0
111269 1 0
112270 1 0
114271 1 0
116272 1 0
117273 1 0
117274 1 0
118275 1 0
119276 1 0
120277 1 0
121278 1 0
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123280 1 0
124281 1 0
125282 1 0
126283 1 0
127284 1 0
128285 1 0
132286 1 0
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134289 1 0
135290 1 0
135291 1 0
136292 1 0
138293 1 0
140294 1 0
141295 1 0
141296 1 0
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143298 1 0
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145300 1 0
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147302 1 0
148303 1 0
148304 1 0
148305 1 0
149306 1 0
149307 1 0
150308 1 0
150309 1 0
150310 1 0
M END
3D SDF for HMDB0036269 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-4-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)
Mrv0541 05061309002D
150163 0 0 0 0 999 V2000
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146147 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0036269
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(C)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C99H160O51/c1-14-37(3)47(136-56(109)26-43(106)25-48(38(4)15-2)137-85-65(118)61(114)51(32-102)138-85)24-42(105)27-57(110)142-73-40(6)135-89(79(69(73)122)148-88-72(125)77(146-86-67(120)63(116)59(112)49(30-100)139-86)74(41(7)134-88)143-83-71(124)75(46(107)33-131-83)144-91-81(126)98(130,35-104)36-132-91)150-92(129)99-23-22-93(8,9)28-45(99)44-16-17-53-94(10)20-19-55(95(11,34-103)52(94)18-21-96(53,12)97(44,13)29-54(99)108)141-90-80(149-87-68(121)64(117)60(113)50(31-101)140-87)76(70(123)78(147-90)82(127)128)145-84-66(119)62(115)58(111)39(5)133-84/h16,34,37-43,45-55,58-81,83-91,100-102,104-108,111-126,130H,14-15,17-33,35-36H2,1-13H3,(H,127,128)
> <INCHI_KEY>
MWZYPLKAQQZARZ-UHFFFAOYSA-N
> <FORMULA>
C99H160O51
> <MOLECULAR_WEIGHT>
2166.2991
> <EXACT_MASS>
2164.992650842
> <JCHEM_ACCEPTOR_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
221.10119465160415
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.71
> <JCHEM_LOGP>
-4.743336020666666
> <ALOGPS_LOGS>
-2.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.511766298843025
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3198883171820937
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476948998377486
> <JCHEM_POLAR_SURFACE_AREA>
795.9300000000005
> <JCHEM_REFRACTIVITY>
494.03039999999964
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.24e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0036269 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-4-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)HMDB0036269
RDKit 3D
Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apios...
310323 0 0 0 0 0 0 0 0999 V2000
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7.1276 2.8213 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5578 1.8831 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6642 3.0898 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3298 3.6180 2.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3556 5.0006 -4.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.7074 1.0787 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.7051 3.6367 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.6762 6.3434 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6548 3.7888 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.5182 2.5030 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0436 2.1750 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0325 4.4784 2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 4.0517 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0036269 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-4-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 -2.156 6.358 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.156 4.818 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.489 4.048 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.823 4.818 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.823 6.358 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.157 0.968 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.157 2.508 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.823 1.738 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.489 2.508 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.863 1.101 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 -2.156 1.738 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.156 3.278 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.822 4.048 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -6.157 4.048 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.491 4.818 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.824 4.048 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.824 2.508 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -7.491 1.738 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -10.158 3.278 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.158 1.738 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.492 2.508 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -12.825 1.738 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -12.825 0.198 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -14.159 -0.572 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -7.491 0.198 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -8.824 -0.572 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -10.158 0.198 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -11.492 -0.572 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -12.215 -1.932 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -10.769 -1.932 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -11.585 -3.238 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.766 8.488 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.489 7.128 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.213 8.488 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -15.493 0.198 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -16.826 -0.572 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -18.160 0.198 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -18.160 1.738 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -16.826 2.508 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -15.493 1.738 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -16.826 4.048 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -19.494 2.508 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -19.494 -0.572 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -16.826 -2.112 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -18.160 4.818 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -15.493 4.818 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -20.827 0.198 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -20.827 1.738 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -22.161 2.508 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -23.495 1.738 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -23.495 0.198 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -22.161 -0.572 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -24.828 2.508 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -22.161 4.048 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -20.201 3.145 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 0.512 3.278 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 1.845 4.048 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 3.179 3.278 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 3.179 1.738 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 1.845 0.968 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 0.512 1.738 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 1.845 -0.572 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 4.513 0.968 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 4.513 4.048 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 1.845 5.588 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 3.179 6.358 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 3.179 7.898 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.513 8.668 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 5.846 7.898 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 5.846 6.358 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 4.513 5.588 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 7.180 5.588 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 7.180 8.668 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 4.513 10.208 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 1.845 8.668 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 4.513 -0.572 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 3.179 -1.342 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 5.846 -1.342 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 5.846 -2.882 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 7.180 -3.652 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 7.180 -5.192 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 5.846 -5.962 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 5.846 -7.502 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 4.513 -8.272 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 4.513 -3.652 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 8.514 -5.962 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 4.513 -5.192 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 8.514 -7.502 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 9.847 -8.272 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 9.847 -9.812 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 7.180 -8.272 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 11.181 -10.582 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 11.181 -12.122 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 9.847 -12.892 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 9.847 -14.432 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 8.514 -15.202 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 8.514 -10.582 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 12.515 -12.892 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 8.514 -12.122 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 13.848 -12.122 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 15.255 -12.749 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 16.286 -11.604 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 15.516 -10.270 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 14.009 -10.591 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 12.865 -9.560 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 16.142 -8.863 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 17.817 -11.765 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 18.444 -13.172 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 3.179 10.978 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 1.845 10.208 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 0.512 10.978 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 0.512 12.518 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 1.845 13.288 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 3.179 12.518 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -0.822 10.208 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 -2.156 10.978 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 -0.822 13.288 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 1.845 14.828 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 4.513 13.288 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 8.514 7.898 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 8.514 6.358 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 9.847 5.588 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 11.181 6.358 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 11.181 7.898 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 9.847 8.668 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 12.515 5.588 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 12.515 8.668 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 9.847 10.208 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 -18.160 -2.882 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 -18.160 -4.422 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -19.494 -5.192 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 -20.827 -4.422 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -20.827 -2.882 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 -19.494 -2.112 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 -22.161 -2.112 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 -23.495 -2.882 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 -22.161 -5.192 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 -19.494 -6.732 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 -16.826 -5.192 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 -24.828 -0.572 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 12.515 10.208 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 11.269 11.113 0.000 0.00 0.00 O+0 HETATM 143 C UNK 0 11.745 12.578 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 13.285 12.578 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 13.761 11.113 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 13.462 14.108 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 14.875 14.719 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 14.685 13.219 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 15.225 10.637 0.000 0.00 0.00 O+0 HETATM 150 C UNK 0 -6.864 0.331 0.000 0.00 0.00 C+0 CONECT 1 2 33 CONECT 2 1 3 CONECT 3 2 4 9 12 CONECT 4 3 5 14 CONECT 5 4 33 CONECT 6 7 CONECT 7 6 8 14 18 CONECT 8 7 9 CONECT 9 3 8 10 CONECT 10 9 CONECT 11 12 CONECT 12 3 11 13 CONECT 13 12 56 CONECT 14 4 7 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 20 CONECT 18 7 17 25 150 CONECT 19 20 CONECT 20 17 19 21 27 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 28 CONECT 24 23 35 CONECT 25 18 26 CONECT 26 25 27 CONECT 27 20 26 28 CONECT 28 23 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 CONECT 32 33 CONECT 33 1 5 32 34 CONECT 34 33 CONECT 35 24 36 40 CONECT 36 35 37 44 CONECT 37 36 38 43 CONECT 38 37 39 42 CONECT 39 38 40 41 CONECT 40 35 39 CONECT 41 39 45 46 CONECT 42 38 CONECT 43 37 47 CONECT 44 36 129 CONECT 45 41 CONECT 46 41 CONECT 47 43 48 52 CONECT 48 47 49 55 CONECT 49 48 50 54 CONECT 50 49 51 53 CONECT 51 50 52 140 CONECT 52 47 51 CONECT 53 50 CONECT 54 49 CONECT 55 48 CONECT 56 13 57 61 CONECT 57 56 58 65 CONECT 58 57 59 64 CONECT 59 58 60 63 CONECT 60 59 61 62 CONECT 61 56 60 CONECT 62 60 CONECT 63 59 76 CONECT 64 58 CONECT 65 57 66 CONECT 66 65 67 71 CONECT 67 66 68 75 CONECT 68 67 69 74 CONECT 69 68 70 73 CONECT 70 69 71 72 CONECT 71 66 70 CONECT 72 70 CONECT 73 69 120 CONECT 74 68 109 CONECT 75 67 CONECT 76 63 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 80 85 CONECT 80 79 81 CONECT 81 80 82 86 CONECT 82 81 83 87 CONECT 83 82 84 CONECT 84 83 CONECT 85 79 CONECT 86 81 88 CONECT 87 82 CONECT 88 86 89 91 CONECT 89 88 90 CONECT 90 89 92 97 CONECT 91 88 CONECT 92 90 93 CONECT 93 92 94 98 CONECT 94 93 95 99 CONECT 95 94 96 CONECT 96 95 CONECT 97 90 CONECT 98 93 100 CONECT 99 94 CONECT 100 98 101 104 CONECT 101 100 102 CONECT 102 101 103 107 CONECT 103 102 104 106 CONECT 104 100 103 105 CONECT 105 104 CONECT 106 103 CONECT 107 102 108 CONECT 108 107 CONECT 109 74 110 114 CONECT 110 109 111 CONECT 111 110 112 115 CONECT 112 111 113 117 CONECT 113 112 114 118 CONECT 114 109 113 119 CONECT 115 111 116 CONECT 116 115 CONECT 117 112 CONECT 118 113 CONECT 119 114 CONECT 120 73 121 125 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 126 CONECT 124 123 125 127 CONECT 125 120 124 128 CONECT 126 123 CONECT 127 124 141 CONECT 128 125 CONECT 129 44 130 134 CONECT 130 129 131 139 CONECT 131 130 132 138 CONECT 132 131 133 137 CONECT 133 132 134 135 CONECT 134 129 133 CONECT 135 133 136 CONECT 136 135 CONECT 137 132 CONECT 138 131 CONECT 139 130 CONECT 140 51 CONECT 141 127 142 145 CONECT 142 141 143 CONECT 143 142 144 CONECT 144 143 145 146 148 CONECT 145 141 144 149 CONECT 146 144 147 CONECT 147 146 CONECT 148 144 CONECT 149 145 CONECT 150 18 MASTER 0 0 0 0 0 0 0 0 150 0 326 0 END 3D PDB for HMDB0036269 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-4-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)COMPND HMDB0036269 HETATM 1 C1 UNL 1 8.871 0.411 -6.853 1.00 0.00 C HETATM 2 C2 UNL 1 8.321 -0.586 -5.854 1.00 0.00 C HETATM 3 C3 UNL 1 7.543 -1.676 -6.565 1.00 0.00 C HETATM 4 C4 UNL 1 8.503 -2.371 -7.499 1.00 0.00 C HETATM 5 C5 UNL 1 6.902 -2.593 -5.573 1.00 0.00 C HETATM 6 C6 UNL 1 6.106 -3.696 -6.092 1.00 0.00 C HETATM 7 C7 UNL 1 4.954 -3.444 -6.980 1.00 0.00 C HETATM 8 O1 UNL 1 4.374 -4.683 -7.292 1.00 0.00 O HETATM 9 C8 UNL 1 3.866 -2.576 -6.429 1.00 0.00 C HETATM 10 C9 UNL 1 2.752 -2.408 -7.446 1.00 0.00 C HETATM 11 O2 UNL 1 2.760 -3.056 -8.521 1.00 0.00 O HETATM 12 O3 UNL 1 1.723 -1.570 -7.247 1.00 0.00 O HETATM 13 C10 UNL 1 0.603 -1.230 -7.977 1.00 0.00 C HETATM 14 C11 UNL 1 0.587 0.196 -8.478 1.00 0.00 C HETATM 15 C12 UNL 1 -0.274 0.272 -9.720 1.00 0.00 C HETATM 16 O4 UNL 1 0.144 1.150 -7.567 1.00 0.00 O HETATM 17 C13 UNL 1 -0.056 0.545 -6.305 1.00 0.00 C HETATM 18 O5 UNL 1 -0.066 1.402 -5.231 1.00 0.00 O HETATM 19 C14 UNL 1 1.061 1.466 -4.371 1.00 0.00 C HETATM 20 O6 UNL 1 2.003 0.717 -4.736 1.00 0.00 O HETATM 21 C15 UNL 1 1.022 2.337 -3.216 1.00 0.00 C HETATM 22 C16 UNL 1 0.982 3.736 -3.822 1.00 0.00 C HETATM 23 C17 UNL 1 2.327 4.375 -3.861 1.00 0.00 C HETATM 24 C18 UNL 1 3.542 3.549 -3.878 1.00 0.00 C HETATM 25 C19 UNL 1 4.008 3.158 -5.276 1.00 0.00 C HETATM 26 C20 UNL 1 4.694 4.424 -3.356 1.00 0.00 C HETATM 27 C21 UNL 1 3.515 2.320 -2.939 1.00 0.00 C HETATM 28 C22 UNL 1 2.220 2.364 -2.284 1.00 0.00 C HETATM 29 C23 UNL 1 1.934 1.658 -1.015 1.00 0.00 C HETATM 30 C24 UNL 1 2.184 2.182 0.150 1.00 0.00 C HETATM 31 C25 UNL 1 1.924 1.561 1.481 1.00 0.00 C HETATM 32 C26 UNL 1 0.751 0.605 1.375 1.00 0.00 C HETATM 33 C27 UNL 1 0.327 -0.005 2.652 1.00 0.00 C HETATM 34 C28 UNL 1 -1.180 -0.290 2.520 1.00 0.00 C HETATM 35 C29 UNL 1 0.419 0.989 3.797 1.00 0.00 C HETATM 36 C30 UNL 1 -0.113 0.392 5.080 1.00 0.00 C HETATM 37 C31 UNL 1 0.639 -0.879 5.438 1.00 0.00 C HETATM 38 O7 UNL 1 -0.289 -1.935 5.285 1.00 0.00 O HETATM 39 C32 UNL 1 -0.536 -2.626 6.442 1.00 0.00 C HETATM 40 O8 UNL 1 -0.062 -3.944 6.443 1.00 0.00 O HETATM 41 C33 UNL 1 -0.695 -4.635 5.440 1.00 0.00 C HETATM 42 C34 UNL 1 -0.036 -5.891 5.055 1.00 0.00 C HETATM 43 O9 UNL 1 1.016 -6.247 5.625 1.00 0.00 O HETATM 44 O10 UNL 1 -0.577 -6.677 4.065 1.00 0.00 O HETATM 45 C35 UNL 1 -2.083 -4.984 6.005 1.00 0.00 C HETATM 46 O11 UNL 1 -2.689 -5.796 5.072 1.00 0.00 O HETATM 47 C36 UNL 1 -2.830 -3.657 6.185 1.00 0.00 C HETATM 48 O12 UNL 1 -3.341 -3.233 4.954 1.00 0.00 O HETATM 49 C37 UNL 1 -4.737 -3.235 4.919 1.00 0.00 C HETATM 50 O13 UNL 1 -5.129 -4.199 3.991 1.00 0.00 O HETATM 51 C38 UNL 1 -6.402 -4.046 3.505 1.00 0.00 C HETATM 52 C39 UNL 1 -7.476 -4.111 4.559 1.00 0.00 C HETATM 53 C40 UNL 1 -6.483 -2.836 2.624 1.00 0.00 C HETATM 54 O14 UNL 1 -5.974 -3.182 1.362 1.00 0.00 O HETATM 55 C41 UNL 1 -5.627 -1.704 3.142 1.00 0.00 C HETATM 56 O15 UNL 1 -6.355 -0.527 3.009 1.00 0.00 O HETATM 57 C42 UNL 1 -5.300 -1.875 4.622 1.00 0.00 C HETATM 58 O16 UNL 1 -4.440 -0.847 4.978 1.00 0.00 O HETATM 59 C43 UNL 1 -1.966 -2.636 6.861 1.00 0.00 C HETATM 60 O17 UNL 1 -2.017 -2.874 8.240 1.00 0.00 O HETATM 61 C44 UNL 1 -2.602 -1.806 8.873 1.00 0.00 C HETATM 62 O18 UNL 1 -3.706 -2.282 9.601 1.00 0.00 O HETATM 63 C45 UNL 1 -4.481 -1.148 9.879 1.00 0.00 C HETATM 64 C46 UNL 1 -5.524 -1.072 8.791 1.00 0.00 C HETATM 65 O19 UNL 1 -6.340 0.053 9.014 1.00 0.00 O HETATM 66 C47 UNL 1 -3.670 0.097 10.000 1.00 0.00 C HETATM 67 O20 UNL 1 -4.356 0.984 10.854 1.00 0.00 O HETATM 68 C48 UNL 1 -2.343 -0.179 10.667 1.00 0.00 C HETATM 69 O21 UNL 1 -2.591 -0.695 11.923 1.00 0.00 O HETATM 70 C49 UNL 1 -1.596 -1.229 9.867 1.00 0.00 C HETATM 71 O22 UNL 1 -1.166 -2.284 10.650 1.00 0.00 O HETATM 72 C50 UNL 1 1.729 -1.140 4.442 1.00 0.00 C HETATM 73 C51 UNL 1 2.200 -2.578 4.739 1.00 0.00 C HETATM 74 C52 UNL 1 2.911 -0.322 4.545 1.00 0.00 C HETATM 75 O23 UNL 1 3.849 -0.447 3.796 1.00 0.00 O HETATM 76 C53 UNL 1 1.086 -1.240 3.052 1.00 0.00 C HETATM 77 C54 UNL 1 1.928 -1.849 2.024 1.00 0.00 C HETATM 78 C55 UNL 1 2.313 -1.067 0.811 1.00 0.00 C HETATM 79 C56 UNL 1 1.098 -0.358 0.269 1.00 0.00 C HETATM 80 C57 UNL 1 0.101 -1.482 0.075 1.00 0.00 C HETATM 81 C58 UNL 1 1.269 0.305 -1.048 1.00 0.00 C HETATM 82 C59 UNL 1 1.934 -0.655 -2.010 1.00 0.00 C HETATM 83 C60 UNL 1 -0.069 0.646 -1.705 1.00 0.00 C HETATM 84 C61 UNL 1 -0.113 2.029 -2.315 1.00 0.00 C HETATM 85 O24 UNL 1 -1.354 2.265 -2.824 1.00 0.00 O HETATM 86 C62 UNL 1 -1.224 -0.372 -6.508 1.00 0.00 C HETATM 87 O25 UNL 1 -1.969 -0.589 -5.392 1.00 0.00 O HETATM 88 C63 UNL 1 -3.312 -0.159 -5.534 1.00 0.00 C HETATM 89 O26 UNL 1 -3.309 1.055 -4.799 1.00 0.00 O HETATM 90 C64 UNL 1 -4.541 1.643 -4.786 1.00 0.00 C HETATM 91 C65 UNL 1 -4.927 2.123 -6.136 1.00 0.00 C HETATM 92 C66 UNL 1 -5.587 0.739 -4.133 1.00 0.00 C HETATM 93 O27 UNL 1 -5.064 0.416 -2.878 1.00 0.00 O HETATM 94 C67 UNL 1 -5.770 1.001 -1.847 1.00 0.00 C HETATM 95 O28 UNL 1 -6.332 0.152 -0.938 1.00 0.00 O HETATM 96 C68 UNL 1 -7.417 0.772 -0.316 1.00 0.00 C HETATM 97 C69 UNL 1 -7.064 2.210 0.063 1.00 0.00 C HETATM 98 O29 UNL 1 -7.689 2.460 1.294 1.00 0.00 O HETATM 99 C70 UNL 1 -5.589 2.257 0.270 1.00 0.00 C HETATM 100 O30 UNL 1 -5.078 3.448 0.720 1.00 0.00 O HETATM 101 C71 UNL 1 -4.242 3.312 1.823 1.00 0.00 C HETATM 102 O31 UNL 1 -2.939 3.652 1.553 1.00 0.00 O HETATM 103 C72 UNL 1 -2.830 4.963 1.994 1.00 0.00 C HETATM 104 C73 UNL 1 -3.586 4.984 3.328 1.00 0.00 C HETATM 105 O32 UNL 1 -4.033 6.261 3.537 1.00 0.00 O HETATM 106 C74 UNL 1 -2.653 4.481 4.402 1.00 0.00 C HETATM 107 O33 UNL 1 -1.509 5.267 4.505 1.00 0.00 O HETATM 108 C75 UNL 1 -4.705 3.996 3.056 1.00 0.00 C HETATM 109 O34 UNL 1 -4.734 3.129 4.147 1.00 0.00 O HETATM 110 C76 UNL 1 -4.927 2.005 -1.092 1.00 0.00 C HETATM 111 O35 UNL 1 -3.627 1.513 -0.882 1.00 0.00 O HETATM 112 C77 UNL 1 -5.676 -0.513 -4.953 1.00 0.00 C HETATM 113 O36 UNL 1 -6.612 -1.349 -4.334 1.00 0.00 O HETATM 114 C78 UNL 1 -7.673 -1.704 -5.144 1.00 0.00 C HETATM 115 O37 UNL 1 -7.748 -3.060 -5.260 1.00 0.00 O HETATM 116 C79 UNL 1 -8.215 -3.728 -4.161 1.00 0.00 C HETATM 117 C80 UNL 1 -8.243 -5.213 -4.297 1.00 0.00 C HETATM 118 O38 UNL 1 -6.980 -5.698 -4.524 1.00 0.00 O HETATM 119 C81 UNL 1 -9.565 -3.252 -3.667 1.00 0.00 C HETATM 120 O39 UNL 1 -10.554 -3.317 -4.645 1.00 0.00 O HETATM 121 C82 UNL 1 -9.385 -1.771 -3.346 1.00 0.00 C HETATM 122 O40 UNL 1 -8.410 -1.578 -2.394 1.00 0.00 O HETATM 123 C83 UNL 1 -8.986 -1.114 -4.655 1.00 0.00 C HETATM 124 O41 UNL 1 -10.008 -1.370 -5.571 1.00 0.00 O HETATM 125 C84 UNL 1 -4.294 -1.126 -5.034 1.00 0.00 C HETATM 126 O42 UNL 1 -4.289 -2.251 -5.873 1.00 0.00 O HETATM 127 C85 UNL 1 -0.662 -1.593 -7.206 1.00 0.00 C HETATM 128 O43 UNL 1 -0.303 -2.521 -6.236 1.00 0.00 O HETATM 129 O44 UNL 1 6.350 -1.840 -4.524 1.00 0.00 O HETATM 130 C86 UNL 1 6.879 -1.813 -3.245 1.00 0.00 C HETATM 131 O45 UNL 1 7.912 -2.525 -3.034 1.00 0.00 O HETATM 132 C87 UNL 1 6.380 -1.043 -2.097 1.00 0.00 C HETATM 133 C88 UNL 1 7.178 0.270 -1.970 1.00 0.00 C HETATM 134 O46 UNL 1 8.515 -0.224 -1.798 1.00 0.00 O HETATM 135 C89 UNL 1 6.814 0.967 -0.707 1.00 0.00 C HETATM 136 C90 UNL 1 7.495 2.288 -0.491 1.00 0.00 C HETATM 137 O47 UNL 1 8.884 2.173 -0.473 1.00 0.00 O HETATM 138 C91 UNL 1 9.470 3.053 -1.382 1.00 0.00 C HETATM 139 O48 UNL 1 10.287 4.014 -0.770 1.00 0.00 O HETATM 140 C92 UNL 1 11.090 4.488 -1.777 1.00 0.00 C HETATM 141 C93 UNL 1 12.366 5.119 -1.254 1.00 0.00 C HETATM 142 O49 UNL 1 13.111 5.563 -2.373 1.00 0.00 O HETATM 143 C94 UNL 1 11.502 3.261 -2.544 1.00 0.00 C HETATM 144 O50 UNL 1 12.753 2.829 -2.112 1.00 0.00 O HETATM 145 C95 UNL 1 10.410 2.278 -2.273 1.00 0.00 C HETATM 146 O51 UNL 1 9.771 2.021 -3.474 1.00 0.00 O HETATM 147 C96 UNL 1 7.128 2.821 0.891 1.00 0.00 C HETATM 148 C97 UNL 1 7.558 1.883 1.997 1.00 0.00 C HETATM 149 C98 UNL 1 5.664 3.090 1.041 1.00 0.00 C HETATM 150 C99 UNL 1 5.330 3.618 2.429 1.00 0.00 C HETATM 151 H1 UNL 1 8.032 1.093 -7.115 1.00 0.00 H HETATM 152 H2 UNL 1 9.668 1.027 -6.399 1.00 0.00 H HETATM 153 H3 UNL 1 9.181 -0.124 -7.767 1.00 0.00 H HETATM 154 H4 UNL 1 7.650 -0.129 -5.103 1.00 0.00 H HETATM 155 H5 UNL 1 9.193 -1.016 -5.282 1.00 0.00 H HETATM 156 H6 UNL 1 6.819 -1.154 -7.219 1.00 0.00 H HETATM 157 H7 UNL 1 9.544 -2.313 -7.167 1.00 0.00 H HETATM 158 H8 UNL 1 8.454 -1.971 -8.533 1.00 0.00 H HETATM 159 H9 UNL 1 8.207 -3.457 -7.587 1.00 0.00 H HETATM 160 H10 UNL 1 7.812 -3.104 -5.067 1.00 0.00 H HETATM 161 H11 UNL 1 5.701 -4.272 -5.205 1.00 0.00 H HETATM 162 H12 UNL 1 6.741 -4.478 -6.606 1.00 0.00 H HETATM 163 H13 UNL 1 5.281 -3.079 -8.009 1.00 0.00 H HETATM 164 H14 UNL 1 4.314 -5.260 -6.495 1.00 0.00 H HETATM 165 H15 UNL 1 3.495 -3.017 -5.505 1.00 0.00 H HETATM 166 H16 UNL 1 4.196 -1.539 -6.212 1.00 0.00 H HETATM 167 H17 UNL 1 0.602 -1.853 -8.897 1.00 0.00 H HETATM 168 H18 UNL 1 1.613 0.491 -8.764 1.00 0.00 H HETATM 169 H19 UNL 1 -1.303 0.636 -9.515 1.00 0.00 H HETATM 170 H20 UNL 1 0.238 0.904 -10.475 1.00 0.00 H HETATM 171 H21 UNL 1 -0.324 -0.750 -10.147 1.00 0.00 H HETATM 172 H22 UNL 1 0.866 -0.075 -6.206 1.00 0.00 H HETATM 173 H23 UNL 1 0.500 3.739 -4.826 1.00 0.00 H HETATM 174 H24 UNL 1 0.317 4.336 -3.167 1.00 0.00 H HETATM 175 H25 UNL 1 2.356 5.001 -4.803 1.00 0.00 H HETATM 176 H26 UNL 1 2.402 5.162 -3.052 1.00 0.00 H HETATM 177 H27 UNL 1 4.548 3.967 -5.771 1.00 0.00 H HETATM 178 H28 UNL 1 3.112 2.945 -5.917 1.00 0.00 H HETATM 179 H29 UNL 1 4.692 2.289 -5.223 1.00 0.00 H HETATM 180 H30 UNL 1 5.646 3.851 -3.567 1.00 0.00 H HETATM 181 H31 UNL 1 4.521 4.568 -2.293 1.00 0.00 H HETATM 182 H32 UNL 1 4.761 5.372 -3.906 1.00 0.00 H HETATM 183 H33 UNL 1 4.308 2.409 -2.142 1.00 0.00 H HETATM 184 H34 UNL 1 3.822 1.450 -3.522 1.00 0.00 H HETATM 185 H35 UNL 1 2.191 3.484 -1.932 1.00 0.00 H HETATM 186 H36 UNL 1 2.628 3.176 0.159 1.00 0.00 H HETATM 187 H37 UNL 1 1.597 2.431 2.143 1.00 0.00 H HETATM 188 H38 UNL 1 2.838 1.228 1.891 1.00 0.00 H HETATM 189 H39 UNL 1 -0.100 1.289 1.056 1.00 0.00 H HETATM 190 H40 UNL 1 -1.544 -0.098 1.479 1.00 0.00 H HETATM 191 H41 UNL 1 -1.796 0.438 3.120 1.00 0.00 H HETATM 192 H42 UNL 1 -1.450 -1.286 2.895 1.00 0.00 H HETATM 193 H43 UNL 1 1.363 1.477 3.932 1.00 0.00 H HETATM 194 H44 UNL 1 -0.326 1.798 3.526 1.00 0.00 H HETATM 195 H45 UNL 1 0.070 1.126 5.881 1.00 0.00 H HETATM 196 H46 UNL 1 -1.212 0.228 5.057 1.00 0.00 H HETATM 197 H47 UNL 1 1.030 -0.814 6.456 1.00 0.00 H HETATM 198 H48 UNL 1 0.061 -2.121 7.257 1.00 0.00 H HETATM 199 H49 UNL 1 -0.920 -3.992 4.542 1.00 0.00 H HETATM 200 H50 UNL 1 -0.410 -7.659 3.928 1.00 0.00 H HETATM 201 H51 UNL 1 -1.984 -5.486 6.970 1.00 0.00 H HETATM 202 H52 UNL 1 -2.602 -5.364 4.185 1.00 0.00 H HETATM 203 H53 UNL 1 -3.697 -3.877 6.836 1.00 0.00 H HETATM 204 H54 UNL 1 -5.084 -3.572 5.914 1.00 0.00 H HETATM 205 H55 UNL 1 -6.576 -4.930 2.826 1.00 0.00 H HETATM 206 H56 UNL 1 -8.040 -3.158 4.527 1.00 0.00 H HETATM 207 H57 UNL 1 -7.092 -4.326 5.565 1.00 0.00 H HETATM 208 H58 UNL 1 -8.236 -4.918 4.342 1.00 0.00 H HETATM 209 H59 UNL 1 -7.537 -2.567 2.481 1.00 0.00 H HETATM 210 H60 UNL 1 -6.262 -4.113 1.176 1.00 0.00 H HETATM 211 H61 UNL 1 -4.699 -1.574 2.536 1.00 0.00 H HETATM 212 H62 UNL 1 -7.221 -0.552 3.483 1.00 0.00 H HETATM 213 H63 UNL 1 -6.238 -1.715 5.181 1.00 0.00 H HETATM 214 H64 UNL 1 -4.599 -0.086 4.370 1.00 0.00 H HETATM 215 H65 UNL 1 -2.418 -1.630 6.635 1.00 0.00 H HETATM 216 H66 UNL 1 -2.882 -1.040 8.133 1.00 0.00 H HETATM 217 H67 UNL 1 -5.002 -1.371 10.844 1.00 0.00 H HETATM 218 H68 UNL 1 -6.143 -1.994 8.859 1.00 0.00 H HETATM 219 H69 UNL 1 -5.058 -1.052 7.792 1.00 0.00 H HETATM 220 H70 UNL 1 -6.310 0.595 8.175 1.00 0.00 H HETATM 221 H71 UNL 1 -3.560 0.649 9.040 1.00 0.00 H HETATM 222 H72 UNL 1 -3.941 1.876 10.685 1.00 0.00 H HETATM 223 H73 UNL 1 -1.712 0.737 10.705 1.00 0.00 H HETATM 224 H74 UNL 1 -2.405 -1.650 11.975 1.00 0.00 H HETATM 225 H75 UNL 1 -0.786 -0.765 9.261 1.00 0.00 H HETATM 226 H76 UNL 1 -0.367 -2.730 10.278 1.00 0.00 H HETATM 227 H77 UNL 1 3.269 -2.708 4.408 1.00 0.00 H HETATM 228 H78 UNL 1 1.589 -3.323 4.245 1.00 0.00 H HETATM 229 H79 UNL 1 2.257 -2.645 5.838 1.00 0.00 H HETATM 230 H80 UNL 1 3.003 0.442 5.308 1.00 0.00 H HETATM 231 H81 UNL 1 0.278 -2.007 3.302 1.00 0.00 H HETATM 232 H82 UNL 1 2.913 -2.146 2.502 1.00 0.00 H HETATM 233 H83 UNL 1 1.541 -2.852 1.662 1.00 0.00 H HETATM 234 H84 UNL 1 3.175 -0.445 1.036 1.00 0.00 H HETATM 235 H85 UNL 1 2.749 -1.847 0.129 1.00 0.00 H HETATM 236 H86 UNL 1 -0.192 -2.002 0.990 1.00 0.00 H HETATM 237 H87 UNL 1 -0.783 -1.256 -0.495 1.00 0.00 H HETATM 238 H88 UNL 1 0.633 -2.299 -0.502 1.00 0.00 H HETATM 239 H89 UNL 1 1.227 -0.957 -2.854 1.00 0.00 H HETATM 240 H90 UNL 1 2.918 -0.322 -2.378 1.00 0.00 H HETATM 241 H91 UNL 1 2.154 -1.664 -1.599 1.00 0.00 H HETATM 242 H92 UNL 1 -0.910 0.652 -0.979 1.00 0.00 H HETATM 243 H93 UNL 1 -0.351 -0.076 -2.487 1.00 0.00 H HETATM 244 H94 UNL 1 -0.016 2.728 -1.419 1.00 0.00 H HETATM 245 H95 UNL 1 -1.578 3.195 -2.984 1.00 0.00 H HETATM 246 H96 UNL 1 -1.916 0.135 -7.252 1.00 0.00 H HETATM 247 H97 UNL 1 -3.449 0.089 -6.604 1.00 0.00 H HETATM 248 H98 UNL 1 -4.461 2.533 -4.103 1.00 0.00 H HETATM 249 H99 UNL 1 -4.075 2.010 -6.850 1.00 0.00 H HETATM 250 HA0 UNL 1 -5.123 3.238 -6.133 1.00 0.00 H HETATM 251 HA1 UNL 1 -5.866 1.684 -6.527 1.00 0.00 H HETATM 252 HA2 UNL 1 -6.498 1.346 -4.070 1.00 0.00 H HETATM 253 HA3 UNL 1 -6.596 1.598 -2.327 1.00 0.00 H HETATM 254 HA4 UNL 1 -8.236 0.820 -1.060 1.00 0.00 H HETATM 255 HA5 UNL 1 -7.805 0.235 0.549 1.00 0.00 H HETATM 256 HA6 UNL 1 -7.434 2.860 -0.730 1.00 0.00 H HETATM 257 HA7 UNL 1 -8.492 1.913 1.362 1.00 0.00 H HETATM 258 HA8 UNL 1 -5.267 1.382 0.885 1.00 0.00 H HETATM 259 HA9 UNL 1 -4.226 2.201 2.044 1.00 0.00 H HETATM 260 HB0 UNL 1 -1.769 5.291 2.134 1.00 0.00 H HETATM 261 HB1 UNL 1 -3.285 5.626 1.250 1.00 0.00 H HETATM 262 HB2 UNL 1 -3.742 6.566 4.432 1.00 0.00 H HETATM 263 HB3 UNL 1 -2.344 3.444 4.231 1.00 0.00 H HETATM 264 HB4 UNL 1 -3.185 4.621 5.390 1.00 0.00 H HETATM 265 HB5 UNL 1 -0.751 4.793 4.927 1.00 0.00 H HETATM 266 HB6 UNL 1 -5.640 4.580 2.947 1.00 0.00 H HETATM 267 HB7 UNL 1 -4.968 3.607 4.982 1.00 0.00 H HETATM 268 HB8 UNL 1 -4.811 2.962 -1.637 1.00 0.00 H HETATM 269 HB9 UNL 1 -3.598 0.801 -0.225 1.00 0.00 H HETATM 270 HC0 UNL 1 -5.977 -0.295 -6.013 1.00 0.00 H HETATM 271 HC1 UNL 1 -7.453 -1.228 -6.145 1.00 0.00 H HETATM 272 HC2 UNL 1 -7.499 -3.489 -3.321 1.00 0.00 H HETATM 273 HC3 UNL 1 -9.004 -5.584 -5.000 1.00 0.00 H HETATM 274 HC4 UNL 1 -8.568 -5.624 -3.293 1.00 0.00 H HETATM 275 HC5 UNL 1 -6.898 -6.616 -4.136 1.00 0.00 H HETATM 276 HC6 UNL 1 -9.892 -3.763 -2.764 1.00 0.00 H HETATM 277 HC7 UNL 1 -11.365 -2.895 -4.236 1.00 0.00 H HETATM 278 HC8 UNL 1 -10.331 -1.340 -2.979 1.00 0.00 H HETATM 279 HC9 UNL 1 -8.772 -1.912 -1.524 1.00 0.00 H HETATM 280 HD0 UNL 1 -8.925 -0.042 -4.477 1.00 0.00 H HETATM 281 HD1 UNL 1 -10.434 -0.528 -5.824 1.00 0.00 H HETATM 282 HD2 UNL 1 -4.034 -1.538 -4.024 1.00 0.00 H HETATM 283 HD3 UNL 1 -4.516 -2.027 -6.796 1.00 0.00 H HETATM 284 HD4 UNL 1 -1.436 -2.028 -7.856 1.00 0.00 H HETATM 285 HD5 UNL 1 -0.880 -3.326 -6.257 1.00 0.00 H HETATM 286 HD6 UNL 1 5.302 -0.864 -2.152 1.00 0.00 H HETATM 287 HD7 UNL 1 6.592 -1.606 -1.172 1.00 0.00 H HETATM 288 HD8 UNL 1 7.189 0.853 -2.884 1.00 0.00 H HETATM 289 HD9 UNL 1 8.919 -0.458 -2.650 1.00 0.00 H HETATM 290 HE0 UNL 1 5.707 1.079 -0.689 1.00 0.00 H HETATM 291 HE1 UNL 1 7.055 0.267 0.136 1.00 0.00 H HETATM 292 HE2 UNL 1 7.234 3.041 -1.268 1.00 0.00 H HETATM 293 HE3 UNL 1 8.705 3.637 -1.947 1.00 0.00 H HETATM 294 HE4 UNL 1 10.601 5.250 -2.425 1.00 0.00 H HETATM 295 HE5 UNL 1 13.011 4.434 -0.700 1.00 0.00 H HETATM 296 HE6 UNL 1 12.130 6.031 -0.667 1.00 0.00 H HETATM 297 HE7 UNL 1 13.676 6.343 -2.132 1.00 0.00 H HETATM 298 HE8 UNL 1 11.601 3.513 -3.626 1.00 0.00 H HETATM 299 HE9 UNL 1 12.747 2.274 -1.314 1.00 0.00 H HETATM 300 HF0 UNL 1 10.794 1.366 -1.779 1.00 0.00 H HETATM 301 HF1 UNL 1 9.550 2.895 -3.884 1.00 0.00 H HETATM 302 HF2 UNL 1 7.655 3.789 1.077 1.00 0.00 H HETATM 303 HF3 UNL 1 6.841 1.076 2.153 1.00 0.00 H HETATM 304 HF4 UNL 1 7.518 2.503 2.942 1.00 0.00 H HETATM 305 HF5 UNL 1 8.610 1.550 1.917 1.00 0.00 H HETATM 306 HF6 UNL 1 5.044 2.175 0.920 1.00 0.00 H HETATM 307 HF7 UNL 1 5.322 3.825 0.304 1.00 0.00 H HETATM 308 HF8 UNL 1 5.489 2.843 3.207 1.00 0.00 H HETATM 309 HF9 UNL 1 6.033 4.478 2.611 1.00 0.00 H HETATM 310 HG0 UNL 1 4.310 4.052 2.444 1.00 0.00 H CONECT 1 2 151 152 153 CONECT 2 3 154 155 CONECT 3 4 5 156 CONECT 4 157 158 159 CONECT 5 6 129 160 CONECT 6 7 161 162 CONECT 7 8 9 163 CONECT 8 164 CONECT 9 10 165 166 CONECT 10 11 11 12 CONECT 12 13 CONECT 13 14 127 167 CONECT 14 15 16 168 CONECT 15 169 170 171 CONECT 16 17 CONECT 17 18 86 172 CONECT 18 19 CONECT 19 20 20 21 CONECT 21 22 28 84 CONECT 22 23 173 174 CONECT 23 24 175 176 CONECT 24 25 26 27 CONECT 25 177 178 179 CONECT 26 180 181 182 CONECT 27 28 183 184 CONECT 28 29 185 CONECT 29 30 30 81 CONECT 30 31 186 CONECT 31 32 187 188 CONECT 32 33 79 189 CONECT 33 34 35 76 CONECT 34 190 191 192 CONECT 35 36 193 194 CONECT 36 37 195 196 CONECT 37 38 72 197 CONECT 38 39 CONECT 39 40 59 198 CONECT 40 41 CONECT 41 42 45 199 CONECT 42 43 43 44 CONECT 44 200 CONECT 45 46 47 201 CONECT 46 202 CONECT 47 48 59 203 CONECT 48 49 CONECT 49 50 57 204 CONECT 50 51 CONECT 51 52 53 205 CONECT 52 206 207 208 CONECT 53 54 55 209 CONECT 54 210 CONECT 55 56 57 211 CONECT 56 212 CONECT 57 58 213 CONECT 58 214 CONECT 59 60 215 CONECT 60 61 CONECT 61 62 70 216 CONECT 62 63 CONECT 63 64 66 217 CONECT 64 65 218 219 CONECT 65 220 CONECT 66 67 68 221 CONECT 67 222 CONECT 68 69 70 223 CONECT 69 224 CONECT 70 71 225 CONECT 71 226 CONECT 72 73 74 76 CONECT 73 227 228 229 CONECT 74 75 75 230 CONECT 76 77 231 CONECT 77 78 232 233 CONECT 78 79 234 235 CONECT 79 80 81 CONECT 80 236 237 238 CONECT 81 82 83 CONECT 82 239 240 241 CONECT 83 84 242 243 CONECT 84 85 244 CONECT 85 245 CONECT 86 87 127 246 CONECT 87 88 CONECT 88 89 125 247 CONECT 89 90 CONECT 90 91 92 248 CONECT 91 249 250 251 CONECT 92 93 112 252 CONECT 93 94 CONECT 94 95 110 253 CONECT 95 96 CONECT 96 97 254 255 CONECT 97 98 99 256 CONECT 98 257 CONECT 99 100 110 258 CONECT 100 101 CONECT 101 102 108 259 CONECT 102 103 CONECT 103 104 260 261 CONECT 104 105 106 108 CONECT 105 262 CONECT 106 107 263 264 CONECT 107 265 CONECT 108 109 266 CONECT 109 267 CONECT 110 111 268 CONECT 111 269 CONECT 112 113 125 270 CONECT 113 114 CONECT 114 115 123 271 CONECT 115 116 CONECT 116 117 119 272 CONECT 117 118 273 274 CONECT 118 275 CONECT 119 120 121 276 CONECT 120 277 CONECT 121 122 123 278 CONECT 122 279 CONECT 123 124 280 CONECT 124 281 CONECT 125 126 282 CONECT 126 283 CONECT 127 128 284 CONECT 128 285 CONECT 129 130 CONECT 130 131 131 132 CONECT 132 133 286 287 CONECT 133 134 135 288 CONECT 134 289 CONECT 135 136 290 291 CONECT 136 137 147 292 CONECT 137 138 CONECT 138 139 145 293 CONECT 139 140 CONECT 140 141 143 294 CONECT 141 142 295 296 CONECT 142 297 CONECT 143 144 145 298 CONECT 144 299 CONECT 145 146 300 CONECT 146 301 CONECT 147 148 149 302 CONECT 148 303 304 305 CONECT 149 150 306 307 CONECT 150 308 309 310 END SMILES for HMDB0036269 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-4-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(C)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O INCHI for HMDB0036269 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-4-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)InChI=1S/C99H160O51/c1-14-37(3)47(136-56(109)26-43(106)25-48(38(4)15-2)137-85-65(118)61(114)51(32-102)138-85)24-42(105)27-57(110)142-73-40(6)135-89(79(69(73)122)148-88-72(125)77(146-86-67(120)63(116)59(112)49(30-100)139-86)74(41(7)134-88)143-83-71(124)75(46(107)33-131-83)144-91-81(126)98(130,35-104)36-132-91)150-92(129)99-23-22-93(8,9)28-45(99)44-16-17-53-94(10)20-19-55(95(11,34-103)52(94)18-21-96(53,12)97(44,13)29-54(99)108)141-90-80(149-87-68(121)64(117)60(113)50(31-101)140-87)76(70(123)78(147-90)82(127)128)145-84-66(119)62(115)58(111)39(5)133-84/h16,34,37-43,45-55,58-81,83-91,100-102,104-108,111-126,130H,14-15,17-33,35-36H2,1-13H3,(H,127,128) Structure for HMDB0036269 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-4-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester)
3D Structure for HMDB0036269 (Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide], 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-4-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C99H160O51 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2166.2991 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2164.992650842 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 263259-78-5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(C)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C99H160O51/c1-14-37(3)47(136-56(109)26-43(106)25-48(38(4)15-2)137-85-65(118)61(114)51(32-102)138-85)24-42(105)27-57(110)142-73-40(6)135-89(79(69(73)122)148-88-72(125)77(146-86-67(120)63(116)59(112)49(30-100)139-86)74(41(7)134-88)143-83-71(124)75(46(107)33-131-83)144-91-81(126)98(130,35-104)36-132-91)150-92(129)99-23-22-93(8,9)28-45(99)44-16-17-53-94(10)20-19-55(95(11,34-103)52(94)18-21-96(53,12)97(44,13)29-54(99)108)141-90-80(149-87-68(121)64(117)60(113)50(31-101)140-87)76(70(123)78(147-90)82(127)128)145-84-66(119)62(115)58(111)39(5)133-84/h16,34,37-43,45-55,58-81,83-91,100-102,104-108,111-126,130H,14-15,17-33,35-36H2,1-13H3,(H,127,128) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MWZYPLKAQQZARZ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Biological role
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| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations |
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| Tissue Locations |
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| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB015134 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131751928 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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