Showing metabocard for Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester (HMDB0036947)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 22:08:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0036947 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-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)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0036947 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)
Mrv0541 02241208022D
130143 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0036947 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)HMDB0036947
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosy...
262275 0 0 0 0 0 0 0 0999 V2000
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13.2286 -4.9567 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5803 0.2061 3.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1421 1.0339 4.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1759 -0.7112 3.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1291 1.8646 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4368 1.6442 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9716 2.6165 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1802 2.2858 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
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29 64 1 0
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102103 1 0
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108111 1 0
111112 1 0
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115116 1 0
104117 1 0
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78119 1 0
119120 1 0
120121 1 0
121122 1 0
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123125 1 0
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129130 1 0
119 5 1 0
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20 13 1 0
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117 80 1 0
76 13 1 0
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115106 1 0
71 24 1 0
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49 41 1 0
1131 1 0
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5134 1 0
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14140 1 0
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20152 1 0
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31165 1 0
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41171 1 0
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60190 1 0
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82215 1 0
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84219 1 0
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91225 1 0
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100233 1 0
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102235 1 0
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104237 1 0
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124254 1 0
124255 1 0
124256 1 0
125257 1 0
126258 1 0
127259 1 0
128260 1 0
129261 1 0
130262 1 0
M END
3D SDF for HMDB0036947 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)
Mrv0541 02241208022D
130143 0 0 0 0 999 V2000
3.3960 6.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3960 5.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6823 4.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9674 5.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9674 6.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2525 3.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2525 4.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9674 3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6823 4.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3960 3.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 4.9270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 4.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7975 3.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2525 4.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5389 5.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1761 4.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1761 4.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5389 3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8896 4.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8896 3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6046 4.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3195 3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3195 2.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0332 2.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5389 2.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1761 2.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8896 2.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6046 2.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0740 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8520 1.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2117 7.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6823 6.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1516 7.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 3.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7159 2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4900 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1224 2.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9794 3.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2040 3.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6119 3.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8978 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6769 0.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0834 1.7730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5303 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3860 3.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3043 2.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6049 0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3199 0.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0349 0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0349 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3199 -0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6049 -0.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3199 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7486 -0.8091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7486 0.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3199 1.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2263 0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0019 0.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5138 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5953 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 0.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1058 -0.9122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6568 -1.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9203 -0.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 -0.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 -1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9238 -0.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4119 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1874 0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2690 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4935 1.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 0.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8423 -1.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0243 -2.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1673 -2.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5362 -3.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7608 -3.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6177 -2.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2489 -1.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0467 -4.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 -5.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3277 -5.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 -5.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2341 -4.4856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6552 -6.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8112 -5.9403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6051 2.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0350 2.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3201 2.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2760 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5405 0.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.9514 3.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
HMDB0036947
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(C)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(OC6OCC(O)(CO)C6O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C84H132O46/c1-28-42(92)46(96)50(100)69(114-28)124-60-54(104)62(67(108)109)126-75(64(60)128-72-53(103)49(99)45(95)37(23-86)120-72)121-41-15-16-79(8)38(80(41,9)25-87)14-17-81(10)39(79)13-12-33-34-20-78(6,7)18-19-84(34,40(91)21-82(33,81)11)77(110)130-74-65(63(58(31(4)117-74)118-32(5)89)127-70-51(101)47(97)43(93)29(2)115-70)129-73-56(106)61(125-71-52(102)48(98)44(94)36(22-85)119-71)57(30(3)116-73)122-68-55(105)59(35(90)24-112-68)123-76-66(107)83(111,26-88)27-113-76/h12,25,28-31,34-66,68-76,85-86,88,90-107,111H,13-24,26-27H2,1-11H3,(H,108,109)
> <INCHI_KEY>
DYDVEUMBLQOHCZ-UHFFFAOYSA-N
> <FORMULA>
C84H132O46
> <MOLECULAR_WEIGHT>
1877.9193
> <EXACT_MASS>
1876.798976836
> <JCHEM_ACCEPTOR_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
190.66904911792642
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[8a-({[5-(acetyloxy)-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)-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-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.34
> <JCHEM_LOGP>
-5.963943203000003
> <ALOGPS_LOGS>
-2.23
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.511766258302425
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.319888317182093
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476948998377486
> <JCHEM_POLAR_SURFACE_AREA>
708.9400000000004
> <JCHEM_REFRACTIVITY>
418.80789999999973
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.12e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[5-(acetyloxy)-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)-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-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0036947 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)HMDB0036947
RDKit 3D
Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosy...
262275 0 0 0 0 0 0 0 0999 V2000
-0.4007 -3.0915 -6.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8467 -2.9117 -5.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7449 -3.6358 -6.4296 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2831 -1.8558 -5.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6393 -1.6081 -4.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0713 -0.2451 -5.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 -0.1310 -6.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5022 0.7616 -4.6668 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7465 0.7001 -3.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4618 0.7066 -2.6552 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0747 1.7845 -1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9501 2.7302 -1.8413 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 1.9345 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8953 3.2348 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8550 3.2045 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7669 2.0131 1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2427 2.4479 2.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2557 1.6579 1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1088 0.7912 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5497 0.7409 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 0.3015 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1632 -0.9727 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 -1.5983 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 -0.4581 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8432 -0.7933 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6629 -1.8454 1.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8078 -1.2633 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2624 -1.0539 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6560 -0.6433 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8921 -0.0917 1.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7883 -0.7532 2.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9309 -0.0729 3.6230 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0884 -0.2408 4.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2973 -1.5974 4.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3538 -1.8516 5.5485 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3851 -2.6253 4.7059 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3012 0.1751 3.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8947 1.2854 4.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8758 0.4087 2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8402 0.8172 1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6020 2.0947 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5957 2.9356 1.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2682 4.2642 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3454 5.1481 1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9791 4.5502 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6603 4.9868 -0.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2482 3.3738 -1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8052 3.7020 -2.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5626 2.1381 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1485 1.0503 -1.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0860 -0.8339 1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8099 -1.9897 1.9764 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0733 -2.7303 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4572 -2.8872 0.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7936 -3.4118 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5230 -2.3745 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6639 -2.0053 -0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6460 -4.0237 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0987 -4.8532 -2.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7001 -4.7766 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4816 -4.8726 -1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
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130262 1 0
M END
PDB for HMDB0036947 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 6.339 11.625 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.339 10.085 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.007 9.315 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.672 10.085 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.672 11.625 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.338 6.235 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.338 7.775 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.672 7.005 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.007 7.775 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 6.339 7.005 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 8.002 9.197 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 6.740 8.314 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 7.089 6.343 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 2.338 9.315 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 1.006 10.085 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.329 9.315 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.329 7.775 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.006 7.005 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.661 8.545 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.661 7.005 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.995 7.775 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.330 7.005 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.330 5.465 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -5.662 4.696 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 1.006 5.465 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.329 4.696 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.661 5.465 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.995 4.696 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.005 3.515 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.986 3.515 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.457 2.068 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 5.995 13.573 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.007 12.395 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 4.016 13.573 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.533 5.814 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.803 4.300 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 10.248 3.772 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 11.428 4.762 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.162 6.279 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 9.714 6.805 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 12.342 7.270 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 12.876 4.236 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 10.597 1.800 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 7.622 3.310 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 14.057 5.227 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 13.787 6.741 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 15.501 4.698 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 12.329 0.799 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 13.664 1.569 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 14.998 0.799 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 14.998 -0.740 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 13.664 -1.510 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 12.329 -0.740 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 13.664 -3.050 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 16.331 -1.510 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 16.331 1.569 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 13.664 3.109 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 7.889 1.793 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 9.337 1.267 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 9.604 -0.250 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 8.426 -1.241 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 6.978 -0.715 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 6.711 0.802 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 5.264 1.331 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 5.797 -1.703 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 8.693 -2.757 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 11.051 -0.776 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.350 -1.177 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 3.172 -2.167 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 1.724 -1.639 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 1.458 -0.124 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 2.636 0.866 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 4.083 0.340 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 2.369 2.383 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 0.921 2.909 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 0.010 0.404 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 0.544 -2.629 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 3.439 -3.684 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 7.512 -3.745 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 7.779 -5.262 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 6.601 -6.253 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 5.153 -5.727 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 4.886 -4.210 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 6.065 -3.219 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 3.973 -6.715 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 6.868 -7.770 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 9.226 -5.789 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 5.687 -8.758 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 5.782 -10.319 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 4.345 -10.886 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 3.400 -9.705 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 4.170 -8.373 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 3.090 -11.733 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 7.114 -11.089 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -6.996 5.465 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -6.996 7.005 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 -8.329 7.775 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -9.663 7.005 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -9.663 5.465 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -8.329 4.696 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -8.329 9.315 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 -10.997 7.775 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -10.997 4.696 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -8.329 3.156 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -6.996 10.085 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 -9.663 10.085 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 -12.330 5.465 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 -12.330 7.005 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 -13.664 7.775 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -14.999 7.005 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -14.999 5.465 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -13.664 4.696 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 -16.331 7.775 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 -16.331 4.696 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 -13.664 3.156 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 -7.982 1.911 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 -6.609 1.213 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 -6.532 -0.327 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -7.823 -1.164 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -9.193 -0.466 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 -9.273 1.074 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 -5.156 -1.025 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 -5.077 -2.565 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 -7.741 -2.704 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 -10.484 -1.302 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 -10.646 1.770 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 5.115 -12.218 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 4.332 -13.573 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 -13.664 9.315 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 1.776 5.671 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 35 CONECT 14 4 7 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 20 CONECT 18 7 17 25 130 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 95 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 13 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 CONECT 42 38 45 CONECT 43 37 48 CONECT 44 36 58 CONECT 45 42 46 47 CONECT 46 45 CONECT 47 45 CONECT 48 43 49 53 CONECT 49 48 50 57 CONECT 50 49 51 56 CONECT 51 50 52 55 CONECT 52 51 53 54 CONECT 53 48 52 CONECT 54 52 CONECT 55 51 CONECT 56 50 CONECT 57 49 CONECT 58 44 59 63 CONECT 59 58 60 CONECT 60 59 61 67 CONECT 61 60 62 66 CONECT 62 61 63 65 CONECT 63 58 62 64 CONECT 64 63 CONECT 65 62 68 CONECT 66 61 79 CONECT 67 60 CONECT 68 65 69 73 CONECT 69 68 70 78 CONECT 70 69 71 77 CONECT 71 70 72 76 CONECT 72 71 73 74 CONECT 73 68 72 CONECT 74 72 75 CONECT 75 74 CONECT 76 71 CONECT 77 70 CONECT 78 69 CONECT 79 66 80 84 CONECT 80 79 81 87 CONECT 81 80 82 86 CONECT 82 81 83 85 CONECT 83 82 84 CONECT 84 79 83 CONECT 85 82 CONECT 86 81 88 CONECT 87 80 CONECT 88 86 89 92 CONECT 89 88 90 94 CONECT 90 89 91 93 127 CONECT 91 90 92 CONECT 92 88 91 CONECT 93 90 CONECT 94 89 CONECT 95 24 96 100 CONECT 96 95 97 CONECT 97 96 98 101 CONECT 98 97 99 102 CONECT 99 98 100 103 CONECT 100 95 99 104 CONECT 101 97 105 106 CONECT 102 98 CONECT 103 99 107 CONECT 104 100 116 CONECT 105 101 CONECT 106 101 CONECT 107 103 108 112 CONECT 108 107 109 CONECT 109 108 110 129 CONECT 110 109 111 113 CONECT 111 110 112 114 CONECT 112 107 111 115 CONECT 113 110 CONECT 114 111 CONECT 115 112 CONECT 116 104 117 121 CONECT 117 116 118 CONECT 118 117 119 122 CONECT 119 118 120 124 CONECT 120 119 121 125 CONECT 121 116 120 126 CONECT 122 118 123 CONECT 123 122 CONECT 124 119 CONECT 125 120 CONECT 126 121 CONECT 127 90 128 CONECT 128 127 CONECT 129 109 CONECT 130 18 MASTER 0 0 0 0 0 0 0 0 130 0 286 0 END 3D PDB for HMDB0036947 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)COMPND HMDB0036947 HETATM 1 C1 UNL 1 -0.401 -3.092 -6.147 1.00 0.00 C HETATM 2 C2 UNL 1 -1.847 -2.912 -5.940 1.00 0.00 C HETATM 3 O1 UNL 1 -2.745 -3.636 -6.430 1.00 0.00 O HETATM 4 O2 UNL 1 -2.283 -1.856 -5.137 1.00 0.00 O HETATM 5 C3 UNL 1 -3.639 -1.608 -4.894 1.00 0.00 C HETATM 6 C4 UNL 1 -4.071 -0.245 -5.395 1.00 0.00 C HETATM 7 C5 UNL 1 -3.623 -0.131 -6.837 1.00 0.00 C HETATM 8 O3 UNL 1 -3.502 0.762 -4.667 1.00 0.00 O HETATM 9 C6 UNL 1 -3.746 0.700 -3.303 1.00 0.00 C HETATM 10 O4 UNL 1 -2.462 0.707 -2.655 1.00 0.00 O HETATM 11 C7 UNL 1 -2.075 1.785 -1.888 1.00 0.00 C HETATM 12 O5 UNL 1 -2.950 2.730 -1.841 1.00 0.00 O HETATM 13 C8 UNL 1 -0.788 1.934 -1.147 1.00 0.00 C HETATM 14 C9 UNL 1 -0.895 3.235 -0.432 1.00 0.00 C HETATM 15 C10 UNL 1 -1.855 3.205 0.678 1.00 0.00 C HETATM 16 C11 UNL 1 -1.767 2.013 1.527 1.00 0.00 C HETATM 17 C12 UNL 1 -1.243 2.448 2.915 1.00 0.00 C HETATM 18 C13 UNL 1 -3.256 1.658 1.862 1.00 0.00 C HETATM 19 C14 UNL 1 -1.109 0.791 1.060 1.00 0.00 C HETATM 20 C15 UNL 1 -0.550 0.741 -0.308 1.00 0.00 C HETATM 21 C16 UNL 1 0.918 0.302 -0.267 1.00 0.00 C HETATM 22 C17 UNL 1 1.163 -0.973 0.003 1.00 0.00 C HETATM 23 C18 UNL 1 2.516 -1.598 0.093 1.00 0.00 C HETATM 24 C19 UNL 1 3.457 -0.458 0.349 1.00 0.00 C HETATM 25 C20 UNL 1 4.843 -0.793 0.783 1.00 0.00 C HETATM 26 C21 UNL 1 4.663 -1.845 1.885 1.00 0.00 C HETATM 27 C22 UNL 1 5.808 -1.263 -0.219 1.00 0.00 C HETATM 28 C23 UNL 1 7.262 -1.054 0.049 1.00 0.00 C HETATM 29 C24 UNL 1 7.656 -0.643 1.403 1.00 0.00 C HETATM 30 O6 UNL 1 8.892 -0.092 1.594 1.00 0.00 O HETATM 31 C25 UNL 1 9.788 -0.753 2.414 1.00 0.00 C HETATM 32 O7 UNL 1 9.931 -0.073 3.623 1.00 0.00 O HETATM 33 C26 UNL 1 11.088 -0.241 4.320 1.00 0.00 C HETATM 34 C27 UNL 1 11.297 -1.597 4.879 1.00 0.00 C HETATM 35 O8 UNL 1 12.354 -1.852 5.549 1.00 0.00 O HETATM 36 O9 UNL 1 10.385 -2.625 4.706 1.00 0.00 O HETATM 37 C28 UNL 1 12.301 0.175 3.518 1.00 0.00 C HETATM 38 O10 UNL 1 12.895 1.285 4.082 1.00 0.00 O HETATM 39 C29 UNL 1 11.876 0.409 2.075 1.00 0.00 C HETATM 40 O11 UNL 1 12.840 0.817 1.227 1.00 0.00 O HETATM 41 C30 UNL 1 12.602 2.095 0.733 1.00 0.00 C HETATM 42 O12 UNL 1 13.596 2.936 1.268 1.00 0.00 O HETATM 43 C31 UNL 1 13.268 4.264 1.038 1.00 0.00 C HETATM 44 C32 UNL 1 14.345 5.148 1.597 1.00 0.00 C HETATM 45 C33 UNL 1 12.979 4.550 -0.406 1.00 0.00 C HETATM 46 O13 UNL 1 11.660 4.987 -0.588 1.00 0.00 O HETATM 47 C34 UNL 1 13.248 3.374 -1.295 1.00 0.00 C HETATM 48 O14 UNL 1 12.805 3.702 -2.591 1.00 0.00 O HETATM 49 C35 UNL 1 12.563 2.138 -0.750 1.00 0.00 C HETATM 50 O15 UNL 1 13.149 1.050 -1.388 1.00 0.00 O HETATM 51 C36 UNL 1 11.086 -0.834 1.698 1.00 0.00 C HETATM 52 O16 UNL 1 11.810 -1.990 1.976 1.00 0.00 O HETATM 53 C37 UNL 1 12.073 -2.730 0.849 1.00 0.00 C HETATM 54 O17 UNL 1 13.457 -2.887 0.674 1.00 0.00 O HETATM 55 C38 UNL 1 13.794 -3.412 -0.543 1.00 0.00 C HETATM 56 C39 UNL 1 14.523 -2.374 -1.400 1.00 0.00 C HETATM 57 O18 UNL 1 15.664 -2.005 -0.691 1.00 0.00 O HETATM 58 C40 UNL 1 12.646 -4.024 -1.313 1.00 0.00 C HETATM 59 O19 UNL 1 13.099 -4.853 -2.339 1.00 0.00 O HETATM 60 C41 UNL 1 11.700 -4.777 -0.421 1.00 0.00 C HETATM 61 O20 UNL 1 10.482 -4.873 -1.075 1.00 0.00 O HETATM 62 C42 UNL 1 11.526 -4.150 0.933 1.00 0.00 C HETATM 63 O21 UNL 1 12.285 -4.905 1.835 1.00 0.00 O HETATM 64 C43 UNL 1 6.711 0.391 2.029 1.00 0.00 C HETATM 65 C44 UNL 1 6.629 0.217 3.539 1.00 0.00 C HETATM 66 C45 UNL 1 7.388 1.727 1.813 1.00 0.00 C HETATM 67 O22 UNL 1 7.117 2.680 2.510 1.00 0.00 O HETATM 68 C46 UNL 1 5.383 0.490 1.373 1.00 0.00 C HETATM 69 C47 UNL 1 5.396 1.553 0.346 1.00 0.00 C HETATM 70 C48 UNL 1 4.413 1.573 -0.741 1.00 0.00 C HETATM 71 C49 UNL 1 3.311 0.542 -0.721 1.00 0.00 C HETATM 72 C50 UNL 1 3.235 -0.077 -2.111 1.00 0.00 C HETATM 73 C51 UNL 1 2.002 1.278 -0.527 1.00 0.00 C HETATM 74 C52 UNL 1 2.144 2.163 0.687 1.00 0.00 C HETATM 75 C53 UNL 1 1.661 2.130 -1.731 1.00 0.00 C HETATM 76 C54 UNL 1 0.279 2.116 -2.212 1.00 0.00 C HETATM 77 O23 UNL 1 -0.024 1.216 -3.231 1.00 0.00 O HETATM 78 C55 UNL 1 -4.593 -0.468 -2.956 1.00 0.00 C HETATM 79 O24 UNL 1 -4.963 -0.465 -1.603 1.00 0.00 O HETATM 80 C56 UNL 1 -6.324 -0.269 -1.424 1.00 0.00 C HETATM 81 O25 UNL 1 -6.606 0.851 -0.616 1.00 0.00 O HETATM 82 C57 UNL 1 -7.902 1.224 -1.008 1.00 0.00 C HETATM 83 C58 UNL 1 -7.866 1.686 -2.476 1.00 0.00 C HETATM 84 C59 UNL 1 -8.905 0.121 -0.836 1.00 0.00 C HETATM 85 O26 UNL 1 -9.914 0.612 -0.006 1.00 0.00 O HETATM 86 C60 UNL 1 -11.167 0.630 -0.573 1.00 0.00 C HETATM 87 O27 UNL 1 -12.176 0.087 0.165 1.00 0.00 O HETATM 88 C61 UNL 1 -12.665 0.881 1.182 1.00 0.00 C HETATM 89 C62 UNL 1 -11.807 2.119 1.413 1.00 0.00 C HETATM 90 O28 UNL 1 -12.398 2.842 2.470 1.00 0.00 O HETATM 91 C63 UNL 1 -11.921 2.925 0.128 1.00 0.00 C HETATM 92 O29 UNL 1 -13.304 3.151 -0.024 1.00 0.00 O HETATM 93 C64 UNL 1 -13.641 4.485 -0.070 1.00 0.00 C HETATM 94 O30 UNL 1 -14.462 4.840 1.029 1.00 0.00 O HETATM 95 C65 UNL 1 -15.072 6.031 0.635 1.00 0.00 C HETATM 96 C66 UNL 1 -15.497 5.804 -0.808 1.00 0.00 C HETATM 97 O31 UNL 1 -15.340 6.929 -1.596 1.00 0.00 O HETATM 98 C67 UNL 1 -16.930 5.312 -0.875 1.00 0.00 C HETATM 99 O32 UNL 1 -17.277 4.994 -2.169 1.00 0.00 O HETATM 100 C68 UNL 1 -14.534 4.731 -1.259 1.00 0.00 C HETATM 101 O33 UNL 1 -13.842 5.048 -2.400 1.00 0.00 O HETATM 102 C69 UNL 1 -11.447 2.080 -1.010 1.00 0.00 C HETATM 103 O34 UNL 1 -12.324 2.091 -2.094 1.00 0.00 O HETATM 104 C70 UNL 1 -8.338 -1.130 -0.219 1.00 0.00 C HETATM 105 O35 UNL 1 -8.345 -0.986 1.168 1.00 0.00 O HETATM 106 C71 UNL 1 -9.164 -1.907 1.795 1.00 0.00 C HETATM 107 O36 UNL 1 -10.225 -1.324 2.501 1.00 0.00 O HETATM 108 C72 UNL 1 -10.626 -2.076 3.592 1.00 0.00 C HETATM 109 C73 UNL 1 -11.928 -1.530 4.114 1.00 0.00 C HETATM 110 O37 UNL 1 -12.356 -2.221 5.260 1.00 0.00 O HETATM 111 C74 UNL 1 -9.607 -2.121 4.695 1.00 0.00 C HETATM 112 O38 UNL 1 -9.744 -3.336 5.368 1.00 0.00 O HETATM 113 C75 UNL 1 -8.210 -2.073 4.061 1.00 0.00 C HETATM 114 O39 UNL 1 -7.343 -2.785 4.872 1.00 0.00 O HETATM 115 C76 UNL 1 -8.368 -2.772 2.717 1.00 0.00 C HETATM 116 O40 UNL 1 -7.164 -3.205 2.216 1.00 0.00 O HETATM 117 C77 UNL 1 -6.970 -1.435 -0.714 1.00 0.00 C HETATM 118 O41 UNL 1 -7.115 -2.434 -1.708 1.00 0.00 O HETATM 119 C78 UNL 1 -4.008 -1.739 -3.408 1.00 0.00 C HETATM 120 O42 UNL 1 -2.835 -2.009 -2.673 1.00 0.00 O HETATM 121 C79 UNL 1 -2.821 -3.296 -2.206 1.00 0.00 C HETATM 122 O43 UNL 1 -2.954 -3.422 -0.815 1.00 0.00 O HETATM 123 C80 UNL 1 -3.398 -4.743 -0.569 1.00 0.00 C HETATM 124 C81 UNL 1 -3.919 -4.774 0.851 1.00 0.00 C HETATM 125 C82 UNL 1 -2.251 -5.680 -0.793 1.00 0.00 C HETATM 126 O44 UNL 1 -2.674 -6.882 -1.383 1.00 0.00 O HETATM 127 C83 UNL 1 -1.154 -5.029 -1.562 1.00 0.00 C HETATM 128 O45 UNL 1 -0.435 -4.191 -0.677 1.00 0.00 O HETATM 129 C84 UNL 1 -1.641 -4.121 -2.680 1.00 0.00 C HETATM 130 O46 UNL 1 -0.609 -3.204 -2.915 1.00 0.00 O HETATM 131 H1 UNL 1 0.020 -3.872 -5.495 1.00 0.00 H HETATM 132 H2 UNL 1 -0.190 -3.375 -7.203 1.00 0.00 H HETATM 133 H3 UNL 1 0.172 -2.155 -5.977 1.00 0.00 H HETATM 134 H4 UNL 1 -4.228 -2.367 -5.442 1.00 0.00 H HETATM 135 H5 UNL 1 -5.190 -0.223 -5.445 1.00 0.00 H HETATM 136 H6 UNL 1 -4.215 -0.919 -7.396 1.00 0.00 H HETATM 137 H7 UNL 1 -2.554 -0.263 -6.983 1.00 0.00 H HETATM 138 H8 UNL 1 -4.016 0.832 -7.219 1.00 0.00 H HETATM 139 H9 UNL 1 -4.267 1.661 -3.001 1.00 0.00 H HETATM 140 H10 UNL 1 -1.371 3.940 -1.222 1.00 0.00 H HETATM 141 H11 UNL 1 0.049 3.770 -0.228 1.00 0.00 H HETATM 142 H12 UNL 1 -2.895 3.420 0.298 1.00 0.00 H HETATM 143 H13 UNL 1 -1.638 4.109 1.340 1.00 0.00 H HETATM 144 H14 UNL 1 -0.999 1.586 3.533 1.00 0.00 H HETATM 145 H15 UNL 1 -2.059 3.011 3.449 1.00 0.00 H HETATM 146 H16 UNL 1 -0.441 3.191 2.775 1.00 0.00 H HETATM 147 H17 UNL 1 -3.701 2.601 2.220 1.00 0.00 H HETATM 148 H18 UNL 1 -3.190 0.963 2.697 1.00 0.00 H HETATM 149 H19 UNL 1 -3.756 1.280 0.963 1.00 0.00 H HETATM 150 H20 UNL 1 -1.807 -0.089 1.256 1.00 0.00 H HETATM 151 H21 UNL 1 -0.272 0.550 1.790 1.00 0.00 H HETATM 152 H22 UNL 1 -1.038 -0.119 -0.839 1.00 0.00 H HETATM 153 H23 UNL 1 0.304 -1.641 0.176 1.00 0.00 H HETATM 154 H24 UNL 1 2.774 -2.267 -0.716 1.00 0.00 H HETATM 155 H25 UNL 1 2.443 -2.273 1.007 1.00 0.00 H HETATM 156 H26 UNL 1 3.014 -0.018 1.311 1.00 0.00 H HETATM 157 H27 UNL 1 4.511 -2.851 1.434 1.00 0.00 H HETATM 158 H28 UNL 1 3.707 -1.643 2.459 1.00 0.00 H HETATM 159 H29 UNL 1 5.442 -1.806 2.655 1.00 0.00 H HETATM 160 H30 UNL 1 5.608 -0.744 -1.197 1.00 0.00 H HETATM 161 H31 UNL 1 5.557 -2.346 -0.438 1.00 0.00 H HETATM 162 H32 UNL 1 7.738 -0.395 -0.740 1.00 0.00 H HETATM 163 H33 UNL 1 7.758 -2.055 -0.156 1.00 0.00 H HETATM 164 H34 UNL 1 7.695 -1.587 2.038 1.00 0.00 H HETATM 165 H35 UNL 1 9.444 -1.768 2.696 1.00 0.00 H HETATM 166 H36 UNL 1 11.038 0.440 5.195 1.00 0.00 H HETATM 167 H37 UNL 1 10.647 -3.537 4.320 1.00 0.00 H HETATM 168 H38 UNL 1 13.018 -0.654 3.522 1.00 0.00 H HETATM 169 H39 UNL 1 12.822 1.283 5.072 1.00 0.00 H HETATM 170 H40 UNL 1 11.109 1.238 2.160 1.00 0.00 H HETATM 171 H41 UNL 1 11.629 2.483 1.137 1.00 0.00 H HETATM 172 H42 UNL 1 12.337 4.458 1.619 1.00 0.00 H HETATM 173 H43 UNL 1 13.883 6.012 2.159 1.00 0.00 H HETATM 174 H44 UNL 1 14.985 5.619 0.821 1.00 0.00 H HETATM 175 H45 UNL 1 14.985 4.632 2.347 1.00 0.00 H HETATM 176 H46 UNL 1 13.635 5.383 -0.730 1.00 0.00 H HETATM 177 H47 UNL 1 11.600 5.160 -1.583 1.00 0.00 H HETATM 178 H48 UNL 1 14.345 3.238 -1.385 1.00 0.00 H HETATM 179 H49 UNL 1 13.532 4.195 -3.084 1.00 0.00 H HETATM 180 H50 UNL 1 11.502 2.210 -1.093 1.00 0.00 H HETATM 181 H51 UNL 1 14.070 1.253 -1.663 1.00 0.00 H HETATM 182 H52 UNL 1 10.888 -0.850 0.592 1.00 0.00 H HETATM 183 H53 UNL 1 11.648 -2.254 -0.040 1.00 0.00 H HETATM 184 H54 UNL 1 14.540 -4.228 -0.399 1.00 0.00 H HETATM 185 H55 UNL 1 13.851 -1.554 -1.656 1.00 0.00 H HETATM 186 H56 UNL 1 14.863 -2.856 -2.359 1.00 0.00 H HETATM 187 H57 UNL 1 16.339 -2.729 -0.743 1.00 0.00 H HETATM 188 H58 UNL 1 12.093 -3.184 -1.797 1.00 0.00 H HETATM 189 H59 UNL 1 13.985 -4.646 -2.682 1.00 0.00 H HETATM 190 H60 UNL 1 12.104 -5.824 -0.342 1.00 0.00 H HETATM 191 H61 UNL 1 10.157 -3.963 -1.241 1.00 0.00 H HETATM 192 H62 UNL 1 10.482 -4.207 1.232 1.00 0.00 H HETATM 193 H63 UNL 1 13.229 -4.957 1.544 1.00 0.00 H HETATM 194 H64 UNL 1 5.580 0.206 3.908 1.00 0.00 H HETATM 195 H65 UNL 1 7.142 1.034 4.097 1.00 0.00 H HETATM 196 H66 UNL 1 7.176 -0.711 3.873 1.00 0.00 H HETATM 197 H67 UNL 1 8.129 1.865 1.034 1.00 0.00 H HETATM 198 H68 UNL 1 4.652 0.761 2.192 1.00 0.00 H HETATM 199 H69 UNL 1 5.285 2.540 0.921 1.00 0.00 H HETATM 200 H70 UNL 1 6.437 1.644 -0.102 1.00 0.00 H HETATM 201 H71 UNL 1 4.984 1.486 -1.725 1.00 0.00 H HETATM 202 H72 UNL 1 3.972 2.617 -0.866 1.00 0.00 H HETATM 203 H73 UNL 1 3.809 0.489 -2.868 1.00 0.00 H HETATM 204 H74 UNL 1 3.571 -1.124 -2.159 1.00 0.00 H HETATM 205 H75 UNL 1 2.180 -0.119 -2.479 1.00 0.00 H HETATM 206 H76 UNL 1 2.987 1.997 1.325 1.00 0.00 H HETATM 207 H77 UNL 1 2.294 3.217 0.281 1.00 0.00 H HETATM 208 H78 UNL 1 1.180 2.286 1.262 1.00 0.00 H HETATM 209 H79 UNL 1 2.365 1.867 -2.541 1.00 0.00 H HETATM 210 H80 UNL 1 1.959 3.186 -1.450 1.00 0.00 H HETATM 211 H81 UNL 1 0.060 3.128 -2.675 1.00 0.00 H HETATM 212 H82 UNL 1 0.160 1.618 -4.141 1.00 0.00 H HETATM 213 H83 UNL 1 -5.584 -0.345 -3.498 1.00 0.00 H HETATM 214 H84 UNL 1 -6.823 -0.158 -2.408 1.00 0.00 H HETATM 215 H85 UNL 1 -8.234 2.108 -0.423 1.00 0.00 H HETATM 216 H86 UNL 1 -6.809 1.843 -2.793 1.00 0.00 H HETATM 217 H87 UNL 1 -8.399 0.983 -3.123 1.00 0.00 H HETATM 218 H88 UNL 1 -8.383 2.669 -2.576 1.00 0.00 H HETATM 219 H89 UNL 1 -9.339 -0.116 -1.846 1.00 0.00 H HETATM 220 H90 UNL 1 -11.153 0.096 -1.586 1.00 0.00 H HETATM 221 H91 UNL 1 -12.853 0.302 2.078 1.00 0.00 H HETATM 222 H92 UNL 1 -13.671 1.291 0.853 1.00 0.00 H HETATM 223 H93 UNL 1 -10.804 1.828 1.683 1.00 0.00 H HETATM 224 H94 UNL 1 -12.249 3.820 2.308 1.00 0.00 H HETATM 225 H95 UNL 1 -11.364 3.878 0.205 1.00 0.00 H HETATM 226 H96 UNL 1 -12.778 5.163 -0.046 1.00 0.00 H HETATM 227 H97 UNL 1 -14.395 6.907 0.679 1.00 0.00 H HETATM 228 H98 UNL 1 -15.973 6.173 1.260 1.00 0.00 H HETATM 229 H99 UNL 1 -16.165 7.481 -1.468 1.00 0.00 H HETATM 230 HA0 UNL 1 -17.002 4.369 -0.281 1.00 0.00 H HETATM 231 HA1 UNL 1 -17.595 6.096 -0.498 1.00 0.00 H HETATM 232 HA2 UNL 1 -16.500 4.892 -2.762 1.00 0.00 H HETATM 233 HA3 UNL 1 -15.138 3.817 -1.466 1.00 0.00 H HETATM 234 HA4 UNL 1 -13.997 4.352 -3.094 1.00 0.00 H HETATM 235 HA5 UNL 1 -10.478 2.525 -1.376 1.00 0.00 H HETATM 236 HA6 UNL 1 -12.809 1.227 -2.158 1.00 0.00 H HETATM 237 HA7 UNL 1 -9.044 -2.000 -0.441 1.00 0.00 H HETATM 238 HA8 UNL 1 -9.603 -2.576 0.998 1.00 0.00 H HETATM 239 HA9 UNL 1 -10.824 -3.145 3.292 1.00 0.00 H HETATM 240 HB0 UNL 1 -12.708 -1.690 3.314 1.00 0.00 H HETATM 241 HB1 UNL 1 -11.849 -0.457 4.283 1.00 0.00 H HETATM 242 HB2 UNL 1 -13.231 -1.898 5.538 1.00 0.00 H HETATM 243 HB3 UNL 1 -9.785 -1.268 5.366 1.00 0.00 H HETATM 244 HB4 UNL 1 -10.288 -3.224 6.198 1.00 0.00 H HETATM 245 HB5 UNL 1 -7.854 -1.046 3.972 1.00 0.00 H HETATM 246 HB6 UNL 1 -7.394 -2.537 5.814 1.00 0.00 H HETATM 247 HB7 UNL 1 -8.937 -3.721 2.977 1.00 0.00 H HETATM 248 HB8 UNL 1 -7.007 -4.170 2.301 1.00 0.00 H HETATM 249 HB9 UNL 1 -6.348 -1.799 0.118 1.00 0.00 H HETATM 250 HC0 UNL 1 -7.084 -3.287 -1.178 1.00 0.00 H HETATM 251 HC1 UNL 1 -4.680 -2.634 -3.297 1.00 0.00 H HETATM 252 HC2 UNL 1 -3.747 -3.812 -2.602 1.00 0.00 H HETATM 253 HC3 UNL 1 -4.238 -4.987 -1.265 1.00 0.00 H HETATM 254 HC4 UNL 1 -3.286 -4.221 1.561 1.00 0.00 H HETATM 255 HC5 UNL 1 -4.021 -5.855 1.148 1.00 0.00 H HETATM 256 HC6 UNL 1 -4.943 -4.347 0.904 1.00 0.00 H HETATM 257 HC7 UNL 1 -1.908 -5.989 0.240 1.00 0.00 H HETATM 258 HC8 UNL 1 -1.957 -7.565 -1.294 1.00 0.00 H HETATM 259 HC9 UNL 1 -0.455 -5.746 -2.028 1.00 0.00 H HETATM 260 HD0 UNL 1 0.184 -4.730 -0.123 1.00 0.00 H HETATM 261 HD1 UNL 1 -1.813 -4.698 -3.584 1.00 0.00 H HETATM 262 HD2 UNL 1 -0.384 -2.715 -2.065 1.00 0.00 H CONECT 1 2 131 132 133 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 119 134 CONECT 6 7 8 135 CONECT 7 136 137 138 CONECT 8 9 CONECT 9 10 78 139 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 20 76 CONECT 14 15 140 141 CONECT 15 16 142 143 CONECT 16 17 18 19 CONECT 17 144 145 146 CONECT 18 147 148 149 CONECT 19 20 150 151 CONECT 20 21 152 CONECT 21 22 22 73 CONECT 22 23 153 CONECT 23 24 154 155 CONECT 24 25 71 156 CONECT 25 26 27 68 CONECT 26 157 158 159 CONECT 27 28 160 161 CONECT 28 29 162 163 CONECT 29 30 64 164 CONECT 30 31 CONECT 31 32 51 165 CONECT 32 33 CONECT 33 34 37 166 CONECT 34 35 35 36 CONECT 36 167 CONECT 37 38 39 168 CONECT 38 169 CONECT 39 40 51 170 CONECT 40 41 CONECT 41 42 49 171 CONECT 42 43 CONECT 43 44 45 172 CONECT 44 173 174 175 CONECT 45 46 47 176 CONECT 46 177 CONECT 47 48 49 178 CONECT 48 179 CONECT 49 50 180 CONECT 50 181 CONECT 51 52 182 CONECT 52 53 CONECT 53 54 62 183 CONECT 54 55 CONECT 55 56 58 184 CONECT 56 57 185 186 CONECT 57 187 CONECT 58 59 60 188 CONECT 59 189 CONECT 60 61 62 190 CONECT 61 191 CONECT 62 63 192 CONECT 63 193 CONECT 64 65 66 68 CONECT 65 194 195 196 CONECT 66 67 67 197 CONECT 68 69 198 CONECT 69 70 199 200 CONECT 70 71 201 202 CONECT 71 72 73 CONECT 72 203 204 205 CONECT 73 74 75 CONECT 74 206 207 208 CONECT 75 76 209 210 CONECT 76 77 211 CONECT 77 212 CONECT 78 79 119 213 CONECT 79 80 CONECT 80 81 117 214 CONECT 81 82 CONECT 82 83 84 215 CONECT 83 216 217 218 CONECT 84 85 104 219 CONECT 85 86 CONECT 86 87 102 220 CONECT 87 88 CONECT 88 89 221 222 CONECT 89 90 91 223 CONECT 90 224 CONECT 91 92 102 225 CONECT 92 93 CONECT 93 94 100 226 CONECT 94 95 CONECT 95 96 227 228 CONECT 96 97 98 100 CONECT 97 229 CONECT 98 99 230 231 CONECT 99 232 CONECT 100 101 233 CONECT 101 234 CONECT 102 103 235 CONECT 103 236 CONECT 104 105 117 237 CONECT 105 106 CONECT 106 107 115 238 CONECT 107 108 CONECT 108 109 111 239 CONECT 109 110 240 241 CONECT 110 242 CONECT 111 112 113 243 CONECT 112 244 CONECT 113 114 115 245 CONECT 114 246 CONECT 115 116 247 CONECT 116 248 CONECT 117 118 249 CONECT 118 250 CONECT 119 120 251 CONECT 120 121 CONECT 121 122 129 252 CONECT 122 123 CONECT 123 124 125 253 CONECT 124 254 255 256 CONECT 125 126 127 257 CONECT 126 258 CONECT 127 128 129 259 CONECT 128 260 CONECT 129 130 261 CONECT 130 262 END SMILES for HMDB0036947 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(C)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(OC6OCC(O)(CO)C6O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O INCHI for HMDB0036947 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)InChI=1S/C84H132O46/c1-28-42(92)46(96)50(100)69(114-28)124-60-54(104)62(67(108)109)126-75(64(60)128-72-53(103)49(99)45(95)37(23-86)120-72)121-41-15-16-79(8)38(80(41,9)25-87)14-17-81(10)39(79)13-12-33-34-20-78(6,7)18-19-84(34,40(91)21-82(33,81)11)77(110)130-74-65(63(58(31(4)117-74)118-32(5)89)127-70-51(101)47(97)43(93)29(2)115-70)129-73-56(106)61(125-71-52(102)48(98)44(94)36(22-85)119-71)57(30(3)116-73)122-68-55(105)59(35(90)24-112-68)123-76-66(107)83(111,26-88)27-113-76/h12,25,28-31,34-66,68-76,85-86,88,90-107,111H,13-24,26-27H2,1-11H3,(H,108,109) Structure for HMDB0036947 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester)
3D Structure for HMDB0036947 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C84H132O46 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1877.9193 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1876.798976836 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[8a-({[5-(acetyloxy)-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)-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-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-{[8a-({[5-(acetyloxy)-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)-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-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 287200-23-1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(C)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(OC6OCC(O)(CO)C6O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C84H132O46/c1-28-42(92)46(96)50(100)69(114-28)124-60-54(104)62(67(108)109)126-75(64(60)128-72-53(103)49(99)45(95)37(23-86)120-72)121-41-15-16-79(8)38(80(41,9)25-87)14-17-81(10)39(79)13-12-33-34-20-78(6,7)18-19-84(34,40(91)21-82(33,81)11)77(110)130-74-65(63(58(31(4)117-74)118-32(5)89)127-70-51(101)47(97)43(93)29(2)115-70)129-73-56(106)61(125-71-52(102)48(98)44(94)36(22-85)119-71)57(30(3)116-73)122-68-55(105)59(35(90)24-112-68)123-76-66(107)83(111,26-88)27-113-76/h12,25,28-31,34-66,68-76,85-86,88,90-107,111H,13-24,26-27H2,1-11H3,(H,108,109) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DYDVEUMBLQOHCZ-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Biological role
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB015917 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131752104 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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