Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester (HMDB0036279)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 21:23:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:54:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0036279 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-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-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0036279 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)
Mrv0541 05061309022D
118130 0 0 0 0 999 V2000
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1.2119 3.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0036279 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)HMDB0036279
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosy...
238250 0 0 0 0 0 0 0 0999 V2000
-3.2943 -0.6592 6.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.3214 2.8223 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.0386 5.1234 3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
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6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
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15 16 1 0
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19 20 1 0
20 21 1 0
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29 30 1 0
30 31 1 0
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39 50 1 0
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72 73 1 0
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90 91 1 0
91 92 1 0
92 93 1 0
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94 95 1 0
95 96 1 0
95 97 1 0
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99100 1 0
90101 1 0
101102 1 0
83103 1 0
103104 1 0
103105 1 0
105106 1 0
77107 1 0
107108 1 0
108109 1 0
109110 1 0
110111 1 0
111112 1 0
111113 1 0
113114 1 0
113115 1 0
115116 1 0
115117 1 0
117118 1 0
107 5 1 0
117109 1 0
20 13 1 0
72 21 1 0
105 79 1 0
75 13 1 0
101 85 1 0
70 24 1 0
99 92 1 0
67 25 1 0
50 31 1 0
61 52 1 0
48 41 1 0
1119 1 0
1120 1 0
1121 1 0
5122 1 0
6123 1 0
7124 1 0
7125 1 0
7126 1 0
9127 1 0
14128 1 0
14129 1 0
15130 1 0
15131 1 0
17132 1 0
17133 1 0
17134 1 0
18135 1 0
18136 1 0
18137 1 0
19138 1 0
19139 1 0
20140 1 0
22141 1 0
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26145 1 0
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27148 1 0
27149 1 0
28150 1 0
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29152 1 0
31153 1 0
33154 1 0
36155 1 0
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38157 1 0
39158 1 0
41159 1 0
43160 1 0
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44162 1 0
45163 1 0
46164 1 0
47165 1 0
48166 1 0
49167 1 0
50168 1 0
52169 1 0
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55171 1 0
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56173 1 0
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58175 1 0
59176 1 0
60177 1 0
61178 1 0
62179 1 0
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65183 1 0
67184 1 0
68185 1 0
68186 1 0
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71190 1 0
71191 1 0
73192 1 0
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74195 1 0
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76198 1 0
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81201 1 0
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103223 1 0
104224 1 0
105225 1 0
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112230 1 0
112231 1 0
112232 1 0
113233 1 0
114234 1 0
115235 1 0
116236 1 0
117237 1 0
118238 1 0
M END
3D SDF for HMDB0036279 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)
Mrv0541 05061309022D
118130 0 0 0 0 999 V2000
3.3553 5.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 5.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 4.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 5.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 5.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 3.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 3.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 3.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9764 3.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 4.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 4.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 5.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0282 7.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 6.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 7.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7843 4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 3.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 4.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9277 4.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9277 3.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 2.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 3.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 1.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 -0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6408 -1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 -1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.3566 3.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6421 4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 0.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9277 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6421 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6421 1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9277 2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9277 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3566 0.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3566 2.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4126 2.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2119 -4.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8330 2.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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114117 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0036279
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(OC(C)=O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)C2OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C77H120O41/c1-26-40(85)44(89)49(94)66(105-26)115-59-55(108-29(4)80)28(3)107-69(61(59)117-67-51(96)46(91)54(27(2)106-67)111-65-53(98)56(34(83)24-104-65)112-63-47(92)41(86)32(81)22-102-63)118-71(101)77-18-17-72(5,6)19-31(77)30-11-12-37-73(7)15-14-39(74(8,25-79)36(73)13-16-75(37,9)76(30,10)20-38(77)84)110-70-60(116-68-50(95)45(90)43(88)35(21-78)109-68)57(52(97)58(114-70)62(99)100)113-64-48(93)42(87)33(82)23-103-64/h11,25-28,31-61,63-70,78,81-98H,12-24H2,1-10H3,(H,99,100)
> <INCHI_KEY>
VSFWYUONHSEVOI-UHFFFAOYSA-N
> <FORMULA>
C77H120O41
> <MOLECULAR_WEIGHT>
1701.7521
> <EXACT_MASS>
1700.730503342
> <JCHEM_ACCEPTOR_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
169.8563724974646
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.19
> <JCHEM_LOGP>
-4.473684225666669
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.593213511839233
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281826181358684
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9470640175908676
> <JCHEM_POLAR_SURFACE_AREA>
629.7900000000002
> <JCHEM_REFRACTIVITY>
381.75639999999976
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.17e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0036279 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)HMDB0036279
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosy...
238250 0 0 0 0 0 0 0 0999 V2000
-3.2943 -0.6592 6.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.4559 1.3134 -1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3767 0.8191 -2.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.3617 -2.4327 1.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9543 0.8771 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5551 1.9001 0.9069 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5873 1.5712 2.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8928 1.7329 2.7082 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4427 2.8804 2.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9293 2.9035 2.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4928 1.7750 1.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7587 4.1496 2.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2728 3.9938 2.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5025 1.5724 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9843 2.7010 -2.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4577 2.2010 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8906 2.9912 0.5153 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 0.5050 -2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8501 1.1517 -2.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5806 0.4172 -3.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7648 -1.0800 -3.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7109 -1.3081 -4.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5446 -1.8594 -3.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 -3.2866 -3.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7070 -1.4257 -4.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6420 -5.6994 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0267 -3.5325 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8123 -2.9434 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1676 -0.1313 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6808 -1.7571 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4928 -2.5843 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5441 -1.8781 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3295 -2.8682 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2842 -1.5820 -2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8929 -0.1821 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7739 -1.7069 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8648 -0.8142 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8505 0.3070 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7898 1.9648 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3930 2.3580 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4911 2.4625 -3.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5067 -1.1350 -4.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8330 2.2528 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3374 1.3852 -3.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7379 -0.6247 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9517 -1.9240 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4702 -2.8259 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1230 -2.8018 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5972 -3.8246 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1248 -4.4502 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6307 -2.1163 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1183 -4.3757 2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6974 -0.8870 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9229 -2.7486 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6409 0.0385 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1599 0.5827 2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3214 2.8223 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3553 3.7770 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1344 2.8943 3.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7772 1.9743 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0441 4.9345 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0386 5.1234 3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8397 4.7798 3.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7662 5.3333 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7030 2.5659 2.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2420 3.3496 4.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7298 3.3404 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3086 2.3259 -3.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1254 3.3732 -2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4120 2.0636 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8083 0.3031 -2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5503 2.1403 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 1.4905 -3.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8304 0.7028 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1226 0.7335 -3.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 -1.5862 -5.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 -2.1237 -4.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2652 -0.3994 -4.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0753 -3.4537 -3.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8824 -3.4917 -4.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4537 -4.0654 -3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 -2.2623 -5.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 -0.6361 -5.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2823 0.8023 -3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.4495 5.3959 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
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-16.8478 1.5546 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2691 2.3955 2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.1215 3.2463 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7872 3.4423 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5864 4.4255 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0521 2.6095 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2830 3.5372 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7313 3.1891 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8869 1.3067 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4630 1.0335 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3548 -1.8345 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2272 -3.2599 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5390 -2.5757 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8835 -2.5450 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4097 -4.0994 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0039 -4.3817 3.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2780 -6.4542 2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1000 -5.4668 4.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9423 -5.4563 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8569 -3.0083 3.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3316 -3.9493 3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
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115235 1 0
116236 1 0
117237 1 0
118238 1 0
M END
PDB for HMDB0036279 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-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 6.263 11.053 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.263 9.513 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 4.929 8.743 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.596 9.513 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.596 11.053 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.262 5.663 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.262 7.203 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.596 6.433 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.929 7.203 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 5.556 5.797 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 6.263 7.973 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 7.597 8.743 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 2.262 8.743 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.928 9.513 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.405 8.743 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.405 7.203 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.928 6.433 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.739 7.973 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.739 6.433 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.073 7.203 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.406 6.433 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.406 4.893 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.740 4.123 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 0.928 4.893 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.405 4.123 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.739 4.893 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.073 4.123 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.795 2.764 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.350 2.764 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.165 1.458 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 5.653 13.183 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.929 11.823 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.207 13.183 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.074 4.893 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.407 4.123 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -9.741 4.893 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -9.741 6.433 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.407 7.203 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -7.074 6.433 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -8.407 8.743 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -11.075 7.203 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -11.075 4.123 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -8.407 2.583 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -7.074 9.513 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -9.741 9.513 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 8.931 7.973 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 8.931 6.433 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 10.264 5.663 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 11.598 6.433 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 11.598 7.973 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 10.264 8.743 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 12.932 8.743 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 12.932 5.663 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 10.264 4.123 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 7.597 5.663 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 7.597 4.123 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 6.263 3.353 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.263 1.813 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 7.597 1.043 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 8.931 1.813 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 8.931 3.353 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 10.264 1.043 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 7.597 -0.497 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 4.929 1.043 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 4.929 4.123 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 6.263 -1.267 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 4.929 -0.497 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 3.596 -1.267 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 3.596 -2.807 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 4.929 -3.577 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 6.263 -2.807 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 2.262 -3.577 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 4.929 -5.117 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 7.597 -3.577 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -9.741 1.813 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -9.741 0.273 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -11.075 -0.497 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -12.408 0.273 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -12.408 1.813 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -11.075 2.583 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -13.742 2.583 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -15.076 1.813 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -13.742 -0.497 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -11.075 -2.037 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -8.407 -0.497 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 6.263 6.433 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 14.265 6.433 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 15.599 5.663 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 14.265 7.973 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 11.598 3.353 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 11.598 1.813 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 12.932 1.043 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 14.265 1.813 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 14.265 3.353 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 12.932 4.123 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 12.932 -0.497 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 15.599 1.043 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 15.599 4.123 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 13.837 5.369 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 -12.408 4.893 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 -13.742 4.123 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 -15.076 4.893 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -15.076 6.433 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -13.742 7.203 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -12.408 6.433 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 -16.409 7.203 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 -13.742 8.743 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -11.782 7.840 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 3.596 -5.887 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 2.262 -5.117 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 0.928 -5.887 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 0.928 -7.427 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 2.262 -8.197 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 3.596 -7.427 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 -0.405 -8.197 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 2.262 -9.737 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 4.929 -8.197 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 1.555 5.027 0.000 0.00 0.00 C+0 CONECT 1 2 32 CONECT 2 1 3 CONECT 3 2 4 9 11 CONECT 4 3 5 13 CONECT 5 4 32 CONECT 6 7 CONECT 7 6 8 13 17 CONECT 8 7 9 CONECT 9 3 8 10 CONECT 10 9 CONECT 11 3 12 86 CONECT 12 11 46 CONECT 13 4 7 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 19 CONECT 17 7 16 24 118 CONECT 18 19 CONECT 19 16 18 20 26 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 27 CONECT 23 22 34 CONECT 24 17 25 CONECT 25 24 26 CONECT 26 19 25 27 CONECT 27 22 26 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 CONECT 31 32 CONECT 32 1 5 31 33 CONECT 33 32 CONECT 34 23 35 39 CONECT 35 34 36 43 CONECT 36 35 37 42 CONECT 37 36 38 41 CONECT 38 37 39 40 CONECT 39 34 38 CONECT 40 38 44 45 CONECT 41 37 CONECT 42 36 100 CONECT 43 35 75 CONECT 44 40 CONECT 45 40 CONECT 46 12 47 51 CONECT 47 46 48 55 CONECT 48 47 49 54 CONECT 49 48 50 53 CONECT 50 49 51 52 CONECT 51 46 50 CONECT 52 50 CONECT 53 49 87 CONECT 54 48 90 CONECT 55 47 56 CONECT 56 55 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 66 CONECT 64 58 CONECT 65 57 CONECT 66 63 67 71 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 72 CONECT 70 69 71 73 CONECT 71 66 70 74 CONECT 72 69 CONECT 73 70 109 CONECT 74 71 CONECT 75 43 76 80 CONECT 76 75 77 85 CONECT 77 76 78 84 CONECT 78 77 79 83 CONECT 79 78 80 81 CONECT 80 75 79 CONECT 81 79 82 CONECT 82 81 CONECT 83 78 CONECT 84 77 CONECT 85 76 CONECT 86 11 CONECT 87 53 88 89 CONECT 88 87 CONECT 89 87 CONECT 90 54 91 95 CONECT 91 90 92 CONECT 92 91 93 96 CONECT 93 92 94 97 CONECT 94 93 95 98 CONECT 95 90 94 99 CONECT 96 92 CONECT 97 93 CONECT 98 94 CONECT 99 95 CONECT 100 42 101 105 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 106 CONECT 104 103 105 107 CONECT 105 100 104 108 CONECT 106 103 CONECT 107 104 CONECT 108 105 CONECT 109 73 110 114 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 113 115 CONECT 113 112 114 116 CONECT 114 109 113 117 CONECT 115 112 CONECT 116 113 CONECT 117 114 CONECT 118 17 MASTER 0 0 0 0 0 0 0 0 118 0 260 0 END 3D PDB for HMDB0036279 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)COMPND HMDB0036279 HETATM 1 C1 UNL 1 -3.294 -0.659 6.266 1.00 0.00 C HETATM 2 C2 UNL 1 -3.605 -0.049 4.920 1.00 0.00 C HETATM 3 O1 UNL 1 -4.360 0.940 4.789 1.00 0.00 O HETATM 4 O2 UNL 1 -3.049 -0.582 3.767 1.00 0.00 O HETATM 5 C3 UNL 1 -3.314 -0.048 2.486 1.00 0.00 C HETATM 6 C4 UNL 1 -2.079 0.509 1.844 1.00 0.00 C HETATM 7 C5 UNL 1 -0.866 -0.377 2.026 1.00 0.00 C HETATM 8 O3 UNL 1 -2.258 0.945 0.583 1.00 0.00 O HETATM 9 C6 UNL 1 -3.071 0.279 -0.280 1.00 0.00 C HETATM 10 O4 UNL 1 -2.395 -0.741 -1.041 1.00 0.00 O HETATM 11 C7 UNL 1 -2.145 -0.652 -2.365 1.00 0.00 C HETATM 12 O5 UNL 1 -2.530 0.427 -2.937 1.00 0.00 O HETATM 13 C8 UNL 1 -1.493 -1.629 -3.250 1.00 0.00 C HETATM 14 C9 UNL 1 -2.655 -2.420 -3.862 1.00 0.00 C HETATM 15 C10 UNL 1 -2.590 -3.884 -3.655 1.00 0.00 C HETATM 16 C11 UNL 1 -2.352 -4.367 -2.261 1.00 0.00 C HETATM 17 C12 UNL 1 -1.756 -5.767 -2.374 1.00 0.00 C HETATM 18 C13 UNL 1 -3.631 -4.511 -1.475 1.00 0.00 C HETATM 19 C14 UNL 1 -1.354 -3.466 -1.517 1.00 0.00 C HETATM 20 C15 UNL 1 -0.669 -2.681 -2.565 1.00 0.00 C HETATM 21 C16 UNL 1 0.635 -2.087 -2.205 1.00 0.00 C HETATM 22 C17 UNL 1 1.023 -1.774 -1.010 1.00 0.00 C HETATM 23 C18 UNL 1 2.336 -1.180 -0.683 1.00 0.00 C HETATM 24 C19 UNL 1 3.366 -1.455 -1.769 1.00 0.00 C HETATM 25 C20 UNL 1 4.665 -0.798 -1.440 1.00 0.00 C HETATM 26 C21 UNL 1 5.753 -1.842 -1.773 1.00 0.00 C HETATM 27 C22 UNL 1 4.763 -0.648 0.078 1.00 0.00 C HETATM 28 C23 UNL 1 6.067 -0.045 0.537 1.00 0.00 C HETATM 29 C24 UNL 1 6.579 1.079 -0.295 1.00 0.00 C HETATM 30 O6 UNL 1 7.756 0.689 -0.914 1.00 0.00 O HETATM 31 C25 UNL 1 8.834 1.513 -0.599 1.00 0.00 C HETATM 32 O7 UNL 1 9.199 2.180 -1.722 1.00 0.00 O HETATM 33 C26 UNL 1 10.194 1.675 -2.509 1.00 0.00 C HETATM 34 C27 UNL 1 9.680 0.558 -3.330 1.00 0.00 C HETATM 35 O8 UNL 1 8.504 0.214 -3.327 1.00 0.00 O HETATM 36 O9 UNL 1 10.596 -0.119 -4.135 1.00 0.00 O HETATM 37 C28 UNL 1 11.456 1.313 -1.758 1.00 0.00 C HETATM 38 O10 UNL 1 12.377 0.819 -2.679 1.00 0.00 O HETATM 39 C29 UNL 1 11.084 0.315 -0.695 1.00 0.00 C HETATM 40 O11 UNL 1 12.164 0.094 0.176 1.00 0.00 O HETATM 41 C30 UNL 1 12.533 -1.226 0.239 1.00 0.00 C HETATM 42 O12 UNL 1 13.860 -1.300 -0.258 1.00 0.00 O HETATM 43 C31 UNL 1 14.073 -2.627 -0.626 1.00 0.00 C HETATM 44 C32 UNL 1 13.667 -3.548 0.493 1.00 0.00 C HETATM 45 O13 UNL 1 14.493 -4.660 0.584 1.00 0.00 O HETATM 46 C33 UNL 1 13.683 -2.732 1.774 1.00 0.00 C HETATM 47 O14 UNL 1 13.564 -3.551 2.894 1.00 0.00 O HETATM 48 C34 UNL 1 12.543 -1.741 1.681 1.00 0.00 C HETATM 49 O15 UNL 1 11.362 -2.433 1.950 1.00 0.00 O HETATM 50 C35 UNL 1 9.954 0.877 0.119 1.00 0.00 C HETATM 51 O16 UNL 1 10.555 1.900 0.907 1.00 0.00 O HETATM 52 C36 UNL 1 10.587 1.571 2.247 1.00 0.00 C HETATM 53 O17 UNL 1 11.893 1.733 2.708 1.00 0.00 O HETATM 54 C37 UNL 1 12.443 2.880 2.175 1.00 0.00 C HETATM 55 C38 UNL 1 13.929 2.904 2.458 1.00 0.00 C HETATM 56 O18 UNL 1 14.493 1.775 1.865 1.00 0.00 O HETATM 57 C39 UNL 1 11.759 4.150 2.620 1.00 0.00 C HETATM 58 O19 UNL 1 12.209 4.606 3.842 1.00 0.00 O HETATM 59 C40 UNL 1 10.273 3.994 2.549 1.00 0.00 C HETATM 60 O20 UNL 1 9.841 4.355 1.258 1.00 0.00 O HETATM 61 C41 UNL 1 9.761 2.651 2.964 1.00 0.00 C HETATM 62 O21 UNL 1 9.898 2.529 4.342 1.00 0.00 O HETATM 63 C42 UNL 1 5.503 1.572 -1.185 1.00 0.00 C HETATM 64 C43 UNL 1 5.984 2.701 -2.112 1.00 0.00 C HETATM 65 C44 UNL 1 4.458 2.201 -0.342 1.00 0.00 C HETATM 66 O22 UNL 1 4.891 2.991 0.515 1.00 0.00 O HETATM 67 C45 UNL 1 4.945 0.505 -2.100 1.00 0.00 C HETATM 68 C46 UNL 1 3.850 1.152 -2.867 1.00 0.00 C HETATM 69 C47 UNL 1 2.581 0.417 -3.032 1.00 0.00 C HETATM 70 C48 UNL 1 2.765 -1.080 -3.093 1.00 0.00 C HETATM 71 C49 UNL 1 3.711 -1.308 -4.255 1.00 0.00 C HETATM 72 C50 UNL 1 1.545 -1.859 -3.371 1.00 0.00 C HETATM 73 C51 UNL 1 2.030 -3.287 -3.719 1.00 0.00 C HETATM 74 C52 UNL 1 0.707 -1.426 -4.517 1.00 0.00 C HETATM 75 C53 UNL 1 -0.666 -0.912 -4.248 1.00 0.00 C HETATM 76 O23 UNL 1 -0.713 0.492 -4.095 1.00 0.00 O HETATM 77 C54 UNL 1 -4.348 -0.237 0.288 1.00 0.00 C HETATM 78 O24 UNL 1 -5.252 0.779 0.494 1.00 0.00 O HETATM 79 C55 UNL 1 -6.450 0.577 -0.179 1.00 0.00 C HETATM 80 O25 UNL 1 -7.408 0.378 0.807 1.00 0.00 O HETATM 81 C56 UNL 1 -7.412 1.553 1.603 1.00 0.00 C HETATM 82 C57 UNL 1 -8.235 1.222 2.831 1.00 0.00 C HETATM 83 C58 UNL 1 -8.018 2.698 0.819 1.00 0.00 C HETATM 84 O26 UNL 1 -9.304 2.300 0.438 1.00 0.00 O HETATM 85 C59 UNL 1 -10.267 3.133 0.947 1.00 0.00 C HETATM 86 O27 UNL 1 -11.044 2.571 1.977 1.00 0.00 O HETATM 87 C60 UNL 1 -11.582 3.606 2.750 1.00 0.00 C HETATM 88 C61 UNL 1 -11.954 4.830 1.997 1.00 0.00 C HETATM 89 O28 UNL 1 -10.964 5.780 2.090 1.00 0.00 O HETATM 90 C62 UNL 1 -12.287 4.451 0.553 1.00 0.00 C HETATM 91 O29 UNL 1 -13.413 3.624 0.539 1.00 0.00 O HETATM 92 C63 UNL 1 -14.455 4.222 -0.141 1.00 0.00 C HETATM 93 O30 UNL 1 -15.482 4.580 0.753 1.00 0.00 O HETATM 94 C64 UNL 1 -16.468 3.628 0.871 1.00 0.00 C HETATM 95 C65 UNL 1 -15.974 2.229 0.655 1.00 0.00 C HETATM 96 O31 UNL 1 -15.084 1.907 1.662 1.00 0.00 O HETATM 97 C66 UNL 1 -15.388 2.032 -0.715 1.00 0.00 C HETATM 98 O32 UNL 1 -14.320 1.131 -0.685 1.00 0.00 O HETATM 99 C67 UNL 1 -14.936 3.361 -1.260 1.00 0.00 C HETATM 100 O33 UNL 1 -15.972 4.008 -1.943 1.00 0.00 O HETATM 101 C68 UNL 1 -11.144 3.720 -0.115 1.00 0.00 C HETATM 102 O34 UNL 1 -11.627 2.734 -0.992 1.00 0.00 O HETATM 103 C69 UNL 1 -7.199 2.950 -0.412 1.00 0.00 C HETATM 104 O35 UNL 1 -7.988 3.716 -1.305 1.00 0.00 O HETATM 105 C70 UNL 1 -6.896 1.655 -1.087 1.00 0.00 C HETATM 106 O36 UNL 1 -6.083 1.809 -2.212 1.00 0.00 O HETATM 107 C71 UNL 1 -3.998 -1.000 1.580 1.00 0.00 C HETATM 108 O37 UNL 1 -5.150 -1.579 2.109 1.00 0.00 O HETATM 109 C72 UNL 1 -5.177 -2.960 1.996 1.00 0.00 C HETATM 110 O38 UNL 1 -6.186 -3.383 1.124 1.00 0.00 O HETATM 111 C73 UNL 1 -7.407 -3.514 1.780 1.00 0.00 C HETATM 112 C74 UNL 1 -8.514 -3.547 0.781 1.00 0.00 C HETATM 113 C75 UNL 1 -7.405 -4.664 2.754 1.00 0.00 C HETATM 114 O39 UNL 1 -8.017 -5.741 2.130 1.00 0.00 O HETATM 115 C76 UNL 1 -6.001 -4.973 3.232 1.00 0.00 C HETATM 116 O40 UNL 1 -5.376 -5.872 2.380 1.00 0.00 O HETATM 117 C77 UNL 1 -5.243 -3.673 3.325 1.00 0.00 C HETATM 118 O41 UNL 1 -3.981 -3.808 3.863 1.00 0.00 O HETATM 119 H1 UNL 1 -2.208 -0.900 6.268 1.00 0.00 H HETATM 120 H2 UNL 1 -3.876 -1.586 6.424 1.00 0.00 H HETATM 121 H3 UNL 1 -3.467 0.051 7.092 1.00 0.00 H HETATM 122 H4 UNL 1 -4.014 0.821 2.650 1.00 0.00 H HETATM 123 H5 UNL 1 -1.836 1.437 2.464 1.00 0.00 H HETATM 124 H6 UNL 1 -0.188 -0.104 1.173 1.00 0.00 H HETATM 125 H7 UNL 1 -1.077 -1.449 1.934 1.00 0.00 H HETATM 126 H8 UNL 1 -0.313 -0.093 2.937 1.00 0.00 H HETATM 127 H9 UNL 1 -3.343 1.048 -1.071 1.00 0.00 H HETATM 128 H10 UNL 1 -2.531 -2.250 -4.976 1.00 0.00 H HETATM 129 H11 UNL 1 -3.639 -1.994 -3.627 1.00 0.00 H HETATM 130 H12 UNL 1 -1.929 -4.417 -4.404 1.00 0.00 H HETATM 131 H13 UNL 1 -3.614 -4.280 -3.936 1.00 0.00 H HETATM 132 H14 UNL 1 -2.195 -6.226 -3.284 1.00 0.00 H HETATM 133 H15 UNL 1 -2.060 -6.391 -1.508 1.00 0.00 H HETATM 134 H16 UNL 1 -0.642 -5.699 -2.429 1.00 0.00 H HETATM 135 H17 UNL 1 -4.027 -3.533 -1.133 1.00 0.00 H HETATM 136 H18 UNL 1 -4.420 -4.924 -2.139 1.00 0.00 H HETATM 137 H19 UNL 1 -3.466 -5.232 -0.665 1.00 0.00 H HETATM 138 H20 UNL 1 -0.578 -4.130 -1.055 1.00 0.00 H HETATM 139 H21 UNL 1 -1.812 -2.943 -0.688 1.00 0.00 H HETATM 140 H22 UNL 1 -0.466 -3.439 -3.392 1.00 0.00 H HETATM 141 H23 UNL 1 0.334 -1.971 -0.190 1.00 0.00 H HETATM 142 H24 UNL 1 2.168 -0.131 -0.466 1.00 0.00 H HETATM 143 H25 UNL 1 2.681 -1.757 0.232 1.00 0.00 H HETATM 144 H26 UNL 1 3.493 -2.584 -1.716 1.00 0.00 H HETATM 145 H27 UNL 1 6.544 -1.878 -1.000 1.00 0.00 H HETATM 146 H28 UNL 1 5.329 -2.868 -1.795 1.00 0.00 H HETATM 147 H29 UNL 1 6.284 -1.582 -2.710 1.00 0.00 H HETATM 148 H30 UNL 1 3.893 -0.182 0.542 1.00 0.00 H HETATM 149 H31 UNL 1 4.774 -1.707 0.454 1.00 0.00 H HETATM 150 H32 UNL 1 6.865 -0.814 0.693 1.00 0.00 H HETATM 151 H33 UNL 1 5.850 0.307 1.593 1.00 0.00 H HETATM 152 H34 UNL 1 6.790 1.965 0.397 1.00 0.00 H HETATM 153 H35 UNL 1 8.393 2.358 0.079 1.00 0.00 H HETATM 154 H36 UNL 1 10.491 2.463 -3.298 1.00 0.00 H HETATM 155 H37 UNL 1 10.507 -1.135 -4.256 1.00 0.00 H HETATM 156 H38 UNL 1 11.833 2.253 -1.263 1.00 0.00 H HETATM 157 H39 UNL 1 12.337 1.385 -3.477 1.00 0.00 H HETATM 158 H40 UNL 1 10.738 -0.625 -1.162 1.00 0.00 H HETATM 159 H41 UNL 1 11.952 -1.924 -0.370 1.00 0.00 H HETATM 160 H42 UNL 1 13.470 -2.826 -1.554 1.00 0.00 H HETATM 161 H43 UNL 1 15.123 -2.802 -0.942 1.00 0.00 H HETATM 162 H44 UNL 1 12.597 -3.825 0.334 1.00 0.00 H HETATM 163 H45 UNL 1 15.125 -4.450 1.344 1.00 0.00 H HETATM 164 H46 UNL 1 14.631 -2.116 1.804 1.00 0.00 H HETATM 165 H47 UNL 1 13.118 -4.376 2.638 1.00 0.00 H HETATM 166 H48 UNL 1 12.697 -0.887 2.377 1.00 0.00 H HETATM 167 H49 UNL 1 10.923 -2.749 1.104 1.00 0.00 H HETATM 168 H50 UNL 1 9.641 0.038 0.792 1.00 0.00 H HETATM 169 H51 UNL 1 10.160 0.583 2.476 1.00 0.00 H HETATM 170 H52 UNL 1 12.321 2.822 1.064 1.00 0.00 H HETATM 171 H53 UNL 1 14.355 3.777 1.920 1.00 0.00 H HETATM 172 H54 UNL 1 14.134 2.894 3.533 1.00 0.00 H HETATM 173 H55 UNL 1 14.777 1.974 0.921 1.00 0.00 H HETATM 174 H56 UNL 1 12.044 4.935 1.858 1.00 0.00 H HETATM 175 H57 UNL 1 13.039 5.123 3.686 1.00 0.00 H HETATM 176 H58 UNL 1 9.840 4.780 3.211 1.00 0.00 H HETATM 177 H59 UNL 1 9.766 5.333 1.151 1.00 0.00 H HETATM 178 H60 UNL 1 8.703 2.566 2.663 1.00 0.00 H HETATM 179 H61 UNL 1 10.242 3.350 4.780 1.00 0.00 H HETATM 180 H62 UNL 1 6.730 3.340 -1.601 1.00 0.00 H HETATM 181 H63 UNL 1 6.309 2.326 -3.093 1.00 0.00 H HETATM 182 H64 UNL 1 5.125 3.373 -2.311 1.00 0.00 H HETATM 183 H65 UNL 1 3.412 2.064 -0.377 1.00 0.00 H HETATM 184 H66 UNL 1 5.808 0.303 -2.813 1.00 0.00 H HETATM 185 H67 UNL 1 3.550 2.140 -2.399 1.00 0.00 H HETATM 186 H68 UNL 1 4.259 1.490 -3.846 1.00 0.00 H HETATM 187 H69 UNL 1 1.830 0.703 -2.242 1.00 0.00 H HETATM 188 H70 UNL 1 2.123 0.733 -3.990 1.00 0.00 H HETATM 189 H71 UNL 1 3.119 -1.586 -5.170 1.00 0.00 H HETATM 190 H72 UNL 1 4.431 -2.124 -4.116 1.00 0.00 H HETATM 191 H73 UNL 1 4.265 -0.399 -4.562 1.00 0.00 H HETATM 192 H74 UNL 1 3.075 -3.454 -3.494 1.00 0.00 H HETATM 193 H75 UNL 1 1.882 -3.492 -4.813 1.00 0.00 H HETATM 194 H76 UNL 1 1.454 -4.065 -3.205 1.00 0.00 H HETATM 195 H77 UNL 1 0.589 -2.262 -5.278 1.00 0.00 H HETATM 196 H78 UNL 1 1.219 -0.636 -5.142 1.00 0.00 H HETATM 197 H79 UNL 1 -1.233 -1.037 -5.232 1.00 0.00 H HETATM 198 H80 UNL 1 -0.282 0.802 -3.270 1.00 0.00 H HETATM 199 H81 UNL 1 -4.749 -1.001 -0.454 1.00 0.00 H HETATM 200 H82 UNL 1 -6.432 -0.389 -0.752 1.00 0.00 H HETATM 201 H83 UNL 1 -6.382 1.797 1.912 1.00 0.00 H HETATM 202 H84 UNL 1 -9.119 0.656 2.455 1.00 0.00 H HETATM 203 H85 UNL 1 -7.616 0.643 3.516 1.00 0.00 H HETATM 204 H86 UNL 1 -8.615 2.178 3.239 1.00 0.00 H HETATM 205 H87 UNL 1 -8.049 3.587 1.487 1.00 0.00 H HETATM 206 H88 UNL 1 -9.733 3.978 1.471 1.00 0.00 H HETATM 207 H89 UNL 1 -12.508 3.183 3.221 1.00 0.00 H HETATM 208 H90 UNL 1 -10.882 3.826 3.587 1.00 0.00 H HETATM 209 H91 UNL 1 -12.933 5.234 2.409 1.00 0.00 H HETATM 210 H92 UNL 1 -11.316 6.726 2.112 1.00 0.00 H HETATM 211 H93 UNL 1 -12.449 5.396 0.019 1.00 0.00 H HETATM 212 H94 UNL 1 -14.082 5.194 -0.555 1.00 0.00 H HETATM 213 H95 UNL 1 -17.388 3.868 0.276 1.00 0.00 H HETATM 214 H96 UNL 1 -16.823 3.682 1.943 1.00 0.00 H HETATM 215 H97 UNL 1 -16.848 1.555 0.770 1.00 0.00 H HETATM 216 H98 UNL 1 -15.269 2.395 2.508 1.00 0.00 H HETATM 217 H99 UNL 1 -16.162 1.568 -1.388 1.00 0.00 H HETATM 218 HA0 UNL 1 -14.613 0.251 -0.314 1.00 0.00 H HETATM 219 HA1 UNL 1 -14.122 3.246 -1.993 1.00 0.00 H HETATM 220 HA2 UNL 1 -16.787 3.442 -2.009 1.00 0.00 H HETATM 221 HA3 UNL 1 -10.586 4.425 -0.744 1.00 0.00 H HETATM 222 HA4 UNL 1 -11.052 2.609 -1.782 1.00 0.00 H HETATM 223 HA5 UNL 1 -6.283 3.537 -0.164 1.00 0.00 H HETATM 224 HA6 UNL 1 -8.731 3.189 -1.663 1.00 0.00 H HETATM 225 HA7 UNL 1 -7.887 1.307 -1.523 1.00 0.00 H HETATM 226 HA8 UNL 1 -5.463 1.034 -2.216 1.00 0.00 H HETATM 227 HA9 UNL 1 -3.355 -1.835 1.215 1.00 0.00 H HETATM 228 HB0 UNL 1 -4.227 -3.260 1.505 1.00 0.00 H HETATM 229 HB1 UNL 1 -7.539 -2.576 2.390 1.00 0.00 H HETATM 230 HB2 UNL 1 -8.235 -4.058 -0.181 1.00 0.00 H HETATM 231 HB3 UNL 1 -8.883 -2.545 0.478 1.00 0.00 H HETATM 232 HB4 UNL 1 -9.410 -4.099 1.144 1.00 0.00 H HETATM 233 HB5 UNL 1 -8.004 -4.382 3.627 1.00 0.00 H HETATM 234 HB6 UNL 1 -8.278 -6.454 2.738 1.00 0.00 H HETATM 235 HB7 UNL 1 -6.100 -5.467 4.217 1.00 0.00 H HETATM 236 HB8 UNL 1 -4.942 -5.456 1.604 1.00 0.00 H HETATM 237 HB9 UNL 1 -5.857 -3.008 3.991 1.00 0.00 H HETATM 238 HC0 UNL 1 -3.332 -3.949 3.122 1.00 0.00 H CONECT 1 2 119 120 121 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 107 122 CONECT 6 7 8 123 CONECT 7 124 125 126 CONECT 8 9 CONECT 9 10 77 127 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 20 75 CONECT 14 15 128 129 CONECT 15 16 130 131 CONECT 16 17 18 19 CONECT 17 132 133 134 CONECT 18 135 136 137 CONECT 19 20 138 139 CONECT 20 21 140 CONECT 21 22 22 72 CONECT 22 23 141 CONECT 23 24 142 143 CONECT 24 25 70 144 CONECT 25 26 27 67 CONECT 26 145 146 147 CONECT 27 28 148 149 CONECT 28 29 150 151 CONECT 29 30 63 152 CONECT 30 31 CONECT 31 32 50 153 CONECT 32 33 CONECT 33 34 37 154 CONECT 34 35 35 36 CONECT 36 155 CONECT 37 38 39 156 CONECT 38 157 CONECT 39 40 50 158 CONECT 40 41 CONECT 41 42 48 159 CONECT 42 43 CONECT 43 44 160 161 CONECT 44 45 46 162 CONECT 45 163 CONECT 46 47 48 164 CONECT 47 165 CONECT 48 49 166 CONECT 49 167 CONECT 50 51 168 CONECT 51 52 CONECT 52 53 61 169 CONECT 53 54 CONECT 54 55 57 170 CONECT 55 56 171 172 CONECT 56 173 CONECT 57 58 59 174 CONECT 58 175 CONECT 59 60 61 176 CONECT 60 177 CONECT 61 62 178 CONECT 62 179 CONECT 63 64 65 67 CONECT 64 180 181 182 CONECT 65 66 66 183 CONECT 67 68 184 CONECT 68 69 185 186 CONECT 69 70 187 188 CONECT 70 71 72 CONECT 71 189 190 191 CONECT 72 73 74 CONECT 73 192 193 194 CONECT 74 75 195 196 CONECT 75 76 197 CONECT 76 198 CONECT 77 78 107 199 CONECT 78 79 CONECT 79 80 105 200 CONECT 80 81 CONECT 81 82 83 201 CONECT 82 202 203 204 CONECT 83 84 103 205 CONECT 84 85 CONECT 85 86 101 206 CONECT 86 87 CONECT 87 88 207 208 CONECT 88 89 90 209 CONECT 89 210 CONECT 90 91 101 211 CONECT 91 92 CONECT 92 93 99 212 CONECT 93 94 CONECT 94 95 213 214 CONECT 95 96 97 215 CONECT 96 216 CONECT 97 98 99 217 CONECT 98 218 CONECT 99 100 219 CONECT 100 220 CONECT 101 102 221 CONECT 102 222 CONECT 103 104 105 223 CONECT 104 224 CONECT 105 106 225 CONECT 106 226 CONECT 107 108 227 CONECT 108 109 CONECT 109 110 117 228 CONECT 110 111 CONECT 111 112 113 229 CONECT 112 230 231 232 CONECT 113 114 115 233 CONECT 114 234 CONECT 115 116 117 235 CONECT 116 236 CONECT 117 118 237 CONECT 118 238 END SMILES for HMDB0036279 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)CC1OC(OC2C(OC(C)=O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)C2OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O INCHI for HMDB0036279 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)InChI=1S/C77H120O41/c1-26-40(85)44(89)49(94)66(105-26)115-59-55(108-29(4)80)28(3)107-69(61(59)117-67-51(96)46(91)54(27(2)106-67)111-65-53(98)56(34(83)24-104-65)112-63-47(92)41(86)32(81)22-102-63)118-71(101)77-18-17-72(5,6)19-31(77)30-11-12-37-73(7)15-14-39(74(8,25-79)36(73)13-16-75(37,9)76(30,10)20-38(77)84)110-70-60(116-68-50(95)45(90)43(88)35(21-78)109-68)57(52(97)58(114-70)62(99)100)113-64-48(93)42(87)33(82)23-103-64/h11,25-28,31-61,63-70,78,81-98H,12-24H2,1-10H3,(H,99,100) Structure for HMDB0036279 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)
3D Structure for HMDB0036279 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronoside] 28-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C77H120O41 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1701.7521 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1700.730503342 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[8a-({[5-(acetyloxy)-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-{[8a-({[5-(acetyloxy)-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 287386-87-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(OC(C)=O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)C2OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H120O41/c1-26-40(85)44(89)49(94)66(105-26)115-59-55(108-29(4)80)28(3)107-69(61(59)117-67-51(96)46(91)54(27(2)106-67)111-65-53(98)56(34(83)24-104-65)112-63-47(92)41(86)32(81)22-102-63)118-71(101)77-18-17-72(5,6)19-31(77)30-11-12-37-73(7)15-14-39(74(8,25-79)36(73)13-16-75(37,9)76(30,10)20-38(77)84)110-70-60(116-68-50(95)45(90)43(88)35(21-78)109-68)57(52(97)58(114-70)62(99)100)113-64-48(93)42(87)33(82)23-103-64/h11,25-28,31-61,63-70,78,81-98H,12-24H2,1-10H3,(H,99,100) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VSFWYUONHSEVOI-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB015144 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131751938 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
