Showing metabocard for Helianthoside C (HMDB0041178)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 02:50:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0041178 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Helianthoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Helianthoside C 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 Helianthoside C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0041178 (Helianthoside C)
Mrv0541 05061312272D
104115 0 0 0 0 999 V2000
-0.6355 1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7920 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5072 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2209 0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2209 1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5085 1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9374 1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9374 2.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2249 2.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5085 2.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6539 1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3662 1.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3662 2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6539 2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0827 2.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0827 3.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3703 4.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6539 3.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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98100 1 0 0 0 0
M END
3D MOL for HMDB0041178 (Helianthoside C)HMDB0041178
RDKit 3D
Helianthoside C
218229 0 0 0 0 0 0 0 0999 V2000
16.1697 -1.0168 -2.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2221 -1.4094 -1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9359 -1.5102 -1.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2719 -0.2377 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9245 -0.4112 -1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1829 0.0694 -2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9958 0.9191 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2109 2.3087 -2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8450 0.4096 -2.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4152 -0.7928 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1045 -0.6594 -0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9303 -1.2905 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2366 -2.1489 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8876 -3.4640 0.8559 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3435 -1.6663 2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7118 -2.4622 3.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0011 -2.1439 3.9349 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0982 -0.8324 4.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7959 -0.0304 3.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1353 -0.2790 3.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7149 0.1398 4.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0172 -0.4216 4.8293 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9914 -0.3706 5.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2918 -2.1772 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.7818 0.3591 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0041178 (Helianthoside C)
Mrv0541 05061312272D
104115 0 0 0 0 999 V2000
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0.7920 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5072 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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56 57 1 0 0 0 0
56 61 1 0 0 0 0
57 58 1 0 0 0 0
57 62 1 0 0 0 0
58 63 1 0 0 0 0
59 60 1 0 0 0 0
64 65 1 0 0 0 0
64 69 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 70 1 0 0 0 0
67 68 1 0 0 0 0
67 72 1 0 0 0 0
68 69 1 0 0 0 0
68 73 1 0 0 0 0
69 74 1 0 0 0 0
70 71 1 0 0 0 0
71 75 1 0 0 0 0
73 84 1 0 0 0 0
75 76 1 0 0 0 0
75 80 1 0 0 0 0
76 77 1 0 0 0 0
76 83 1 0 0 0 0
77 78 1 0 0 0 0
77 82 1 0 0 0 0
78 79 1 0 0 0 0
78 81 1 0 0 0 0
79 80 1 0 0 0 0
84 85 1 0 0 0 0
84 89 1 0 0 0 0
85 86 1 0 0 0 0
85 93 1 0 0 0 0
86 87 1 0 0 0 0
86 92 1 0 0 0 0
87 88 1 0 0 0 0
87 91 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
91 94 1 0 0 0 0
94 95 1 0 0 0 0
94 99 1 0 0 0 0
95 96 1 0 0 0 0
95103 1 0 0 0 0
96 97 1 0 0 0 0
96102 1 0 0 0 0
97 98 1 0 0 0 0
97101 1 0 0 0 0
98 99 1 0 0 0 0
98100 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0041178
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(C)OC(OC3C(O)C(COC4OCC(O)C(O)C4O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(O)CC65C)C(=O)OC5OCC(O)C(O)C5OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C70H114O34/c1-25-38(75)43(80)48(85)58(94-25)100-53-26(2)95-59(50(87)45(53)82)102-55-42(79)33(24-93-57-47(84)39(76)30(72)22-91-57)98-62(52(55)89)99-37-14-15-67(8)34(66(37,6)7)13-16-68(9)35(67)12-11-28-29-19-65(4,5)17-18-70(29,36(74)20-69(28,68)10)64(90)104-63-56(40(77)31(73)23-92-63)103-60-51(88)46(83)54(27(3)96-60)101-61-49(86)44(81)41(78)32(21-71)97-61/h11,25-27,29-63,71-89H,12-24H2,1-10H3
> <INCHI_KEY>
KJOWFPGVPJXPDN-UHFFFAOYSA-N
> <FORMULA>
C70H114O34
> <MOLECULAR_WEIGHT>
1499.6338
> <EXACT_MASS>
1498.719150796
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
153.87950576478391
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.54
> <JCHEM_LOGP>
-3.1276598170000027
> <ALOGPS_LOGS>
-2.53
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.937855011414033
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.558477470791123
> <JCHEM_PKA_STRONGEST_BASIC>
-3.68336992469853
> <JCHEM_POLAR_SURFACE_AREA>
530.6600000000002
> <JCHEM_REFRACTIVITY>
345.49489999999986
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.40e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0041178 (Helianthoside C)HMDB0041178
RDKit 3D
Helianthoside C
218229 0 0 0 0 0 0 0 0999 V2000
16.1697 -1.0168 -2.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2221 -1.4094 -1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9359 -1.5102 -1.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2719 -0.2377 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9245 -0.4112 -1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1829 0.0694 -2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9958 0.9191 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2109 2.3087 -2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8450 0.4096 -2.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4152 -0.7928 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1045 -0.6594 -0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9303 -1.2905 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2366 -2.1489 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8876 -3.4640 0.8559 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3435 -1.6663 2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7118 -2.4622 3.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0011 -2.1439 3.9349 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0982 -0.8324 4.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7959 -0.0304 3.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1353 -0.2790 3.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7149 0.1398 4.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0172 -0.4216 4.8293 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9914 -0.3706 5.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6376 -1.4970 6.5242 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5245 -0.6329 5.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8296 0.4487 6.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0597 -1.8881 1.8313 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6675 -0.9002 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8428 -1.3785 -0.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5549 -0.8129 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 0.1017 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0689 0.5632 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0551 -0.5705 -1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 -1.1643 -3.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2031 -1.6297 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0820 -1.5619 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 -1.6315 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4516 -0.8852 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5071 -1.9829 -2.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3021 0.0399 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4950 1.3347 -2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 1.9826 -1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7078 1.2633 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8036 1.9682 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9810 3.3407 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2830 3.7148 -1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1568 4.5210 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9656 4.7215 -2.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9306 2.5706 -2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9562 1.2763 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0690 1.1806 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8179 1.6481 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 2.3832 1.6883 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0198 1.4934 1.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1880 1.4264 1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7070 0.2794 2.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7278 0.6412 3.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1663 2.0418 3.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6234 2.7882 4.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1151 2.8213 1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3564 3.2412 1.5514 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3377 2.0348 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1652 1.1539 0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1812 0.7919 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3994 -0.5753 -0.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4932 -0.9903 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6833 -2.4594 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7284 -0.2237 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9020 -0.9051 -0.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8719 -0.3208 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2748 -1.1975 1.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.6257 -1.3011 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9128 -1.9852 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3261 -1.1960 3.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1539 0.1377 1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1432 0.8252 2.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1855 0.6947 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.3271 0.2033 -0.4888 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.9888 0.2342 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3629 -0.6117 -1.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3708 0.3824 -1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4365 0.7952 -2.6783 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3895 1.4992 -1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0211 2.1366 -2.7333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7494 -0.2607 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9934 -0.9420 -0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 -0.9408 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7577 -0.1356 -1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 -0.0046 -3.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5194 -1.8540 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2014 -3.1435 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2918 -2.1772 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8603 -0.2566 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3236 0.8880 0.8494 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5854 -1.7999 -1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1584 -1.9587 -0.6247 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6091 -1.1635 -2.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5337 -2.0635 -3.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7818 0.3591 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0648 -0.1199 1.3661 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2227 -0.0672 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2470 -1.2246 1.2864 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9484 -0.3318 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2516 -0.7179 -0.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1638 -1.0860 -3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8225 -1.6820 -3.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4893 0.0593 -3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7804 -2.3597 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7182 0.3153 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7815 0.6031 -2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8171 0.9306 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1979 2.1857 -3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2281 2.7042 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3993 2.9940 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5603 -1.2225 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6048 -1.8784 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2889 -2.1397 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0460 -3.7518 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4507 -0.6114 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0315 -2.2177 4.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6180 -3.5560 3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0386 -0.4084 4.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2748 -1.3925 3.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6593 0.1689 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8866 1.2540 4.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9758 -1.3548 4.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1057 0.4146 6.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0000 -2.2457 6.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2737 -1.5013 6.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4194 1.2263 6.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1513 -0.1267 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5419 -0.1255 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8534 -0.4599 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1650 0.9431 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 1.1091 -2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8063 1.3276 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8348 -0.5633 -3.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4136 -1.0793 -3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1157 -2.2443 -3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0093 -2.6171 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1418 -2.4411 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2325 -0.6926 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9456 -1.1118 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5891 -2.6999 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 -2.9514 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5930 -2.3020 -2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1507 -1.7660 -3.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2702 0.4250 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 1.9432 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6713 1.2858 -3.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4982 2.9947 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3805 2.0843 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6926 4.1469 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2259 3.4741 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6018 5.4344 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5409 4.9666 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0330 3.9598 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6123 5.6302 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9303 4.9656 -3.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1921 4.3527 -3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9585 2.8998 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4139 2.4369 -3.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0103 1.1753 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8748 0.4520 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1555 2.1252 2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3551 0.3551 4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5867 -0.0375 3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2743 2.0227 3.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2281 3.4988 4.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5042 3.7366 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3248 4.1740 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8086 2.5978 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3521 1.1209 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2996 -0.7348 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1978 -2.7404 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2664 -2.9324 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6985 -2.9709 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8779 0.6764 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3987 0.5799 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1573 -1.8118 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5752 -3.0176 2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0239 -1.9111 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9330 -0.4783 3.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1001 0.1796 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0765 1.7707 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2645 1.7968 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5376 0.7471 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5884 1.1751 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3895 -0.1571 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7572 -0.4115 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4551 0.2239 -3.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9348 2.1327 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1674 1.8016 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4050 -0.3136 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0221 -1.5643 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 -1.8621 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5343 -1.4369 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5036 1.0269 -3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0502 -0.6399 -3.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3975 -0.2559 -3.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 -2.9166 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9115 -3.4972 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4662 -3.9223 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 -3.1827 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3494 -2.2144 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 -1.3675 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5210 0.0808 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6142 1.5997 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1852 -2.7123 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8740 -2.8262 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0737 -0.7404 -3.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3246 -3.0057 -2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7116 1.4543 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6204 -0.3186 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7175 0.7665 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9930 -1.7892 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9620 0.5820 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8047 0.1061 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
15 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
46 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
72 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
68 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
51 85 1 0
85 86 1 0
85 87 1 0
87 88 1 0
88 89 1 0
35 90 1 0
90 91 1 0
90 92 1 0
28 93 1 0
93 94 1 0
10 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
4 99 1 0
99100 1 0
99101 1 0
101102 1 0
101103 1 0
103104 1 0
103 2 1 0
97 6 1 0
93 12 1 0
25 18 1 0
90 30 1 0
40 33 1 0
88 43 1 0
88 38 1 0
51 44 1 0
62 55 1 0
83 64 1 0
79 70 1 0
1105 1 0
1106 1 0
1107 1 0
2108 1 0
4109 1 0
6110 1 0
7111 1 0
8112 1 0
8113 1 0
8114 1 0
10115 1 0
12116 1 0
13117 1 0
14118 1 0
15119 1 0
16120 1 0
16121 1 0
18122 1 0
20123 1 0
20124 1 0
21125 1 0
22126 1 0
23127 1 0
24128 1 0
25129 1 0
26130 1 0
28131 1 0
30132 1 0
31133 1 0
31134 1 0
32135 1 0
32136 1 0
34137 1 0
34138 1 0
34139 1 0
35140 1 0
36141 1 0
36142 1 0
37143 1 0
37144 1 0
39145 1 0
39146 1 0
39147 1 0
40148 1 0
41149 1 0
41150 1 0
42151 1 0
44152 1 0
45153 1 0
45154 1 0
47155 1 0
47156 1 0
47157 1 0
48158 1 0
48159 1 0
48160 1 0
49161 1 0
49162 1 0
50163 1 0
50164 1 0
55165 1 0
57166 1 0
57167 1 0
58168 1 0
59169 1 0
60170 1 0
61171 1 0
62172 1 0
64173 1 0
66174 1 0
67175 1 0
67176 1 0
67177 1 0
68178 1 0
70179 1 0
72180 1 0
73181 1 0
73182 1 0
74183 1 0
75184 1 0
76185 1 0
77186 1 0
78187 1 0
79188 1 0
80189 1 0
81190 1 0
82191 1 0
83192 1 0
84193 1 0
85194 1 0
86195 1 0
87196 1 0
87197 1 0
89198 1 0
89199 1 0
89200 1 0
91201 1 0
91202 1 0
91203 1 0
92204 1 0
92205 1 0
92206 1 0
93207 1 0
94208 1 0
95209 1 0
96210 1 0
97211 1 0
98212 1 0
99213 1 0
100214 1 0
101215 1 0
102216 1 0
103217 1 0
104218 1 0
M END
PDB for HMDB0041178 (Helianthoside C)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 -1.186 2.314 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.186 0.774 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.146 0.004 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.478 0.774 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.478 2.309 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.149 3.084 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.813 0.001 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.146 0.769 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.146 2.304 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.816 3.082 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.483 3.077 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.483 4.614 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.153 5.382 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.816 4.617 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.821 2.304 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 8.150 3.074 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 8.150 4.609 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.821 5.384 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 9.488 5.382 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.488 6.917 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.158 7.684 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.821 6.922 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.154 8.868 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 7.172 8.870 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.483 1.534 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.478 3.849 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 8.778 1.668 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 9.484 3.839 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 10.818 4.610 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 9.484 2.299 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -2.521 0.004 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.847 -1.177 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.132 -1.180 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.818 1.530 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 12.152 2.300 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 13.485 1.530 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 13.486 -0.010 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.152 -0.780 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 10.818 -0.010 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 14.819 -0.780 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 12.152 -2.320 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 9.485 -0.781 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 9.485 -2.321 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 10.818 -3.090 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 10.819 -4.630 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 9.485 -5.401 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 8.151 -4.631 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.151 -3.091 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 12.153 -5.400 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 9.485 -6.941 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 6.818 -5.401 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 6.817 -2.321 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 8.152 -7.711 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 6.818 -6.941 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 5.484 -7.711 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 5.484 -9.251 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 6.818 -10.021 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 8.152 -9.251 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 4.151 -6.941 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 2.817 -7.711 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 4.151 -10.021 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 6.819 -11.561 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 9.486 -10.021 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -3.858 0.774 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.858 2.319 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -5.188 3.087 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.518 2.319 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.518 0.782 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.188 0.007 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.188 4.632 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.518 5.400 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -7.855 3.092 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -7.855 0.012 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -5.188 -1.529 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -6.518 6.943 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -5.180 7.715 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.180 9.253 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -6.510 10.020 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.840 9.253 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -7.848 7.713 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -6.510 11.563 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -3.843 10.023 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -3.843 6.943 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -9.193 0.782 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -10.525 0.014 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -11.862 0.787 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -11.862 2.332 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -10.525 3.105 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -9.193 2.327 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -10.525 4.640 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 -13.192 3.100 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -13.192 0.019 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -10.525 -1.521 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 -14.522 2.332 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -15.857 3.102 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -17.191 2.335 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -17.191 0.794 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -15.857 0.024 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 -14.522 0.794 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 -15.857 -1.516 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 -18.524 0.024 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -18.524 3.105 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -15.857 4.645 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 4.130 3.843 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 31 CONECT 3 2 4 32 33 CONECT 4 3 5 7 CONECT 5 4 6 10 26 CONECT 6 1 5 CONECT 7 4 8 CONECT 8 7 9 CONECT 9 8 10 11 104 CONECT 10 5 9 14 CONECT 11 9 12 15 25 CONECT 12 11 13 18 CONECT 13 12 14 CONECT 14 10 13 CONECT 15 11 16 CONECT 16 15 17 27 CONECT 17 16 18 19 28 CONECT 18 12 17 22 CONECT 19 17 20 CONECT 20 19 21 CONECT 21 20 22 23 24 CONECT 22 18 21 CONECT 23 21 CONECT 24 21 CONECT 25 11 CONECT 26 5 CONECT 27 16 CONECT 28 17 29 30 CONECT 29 28 CONECT 30 28 34 CONECT 31 2 64 CONECT 32 3 CONECT 33 3 CONECT 34 30 35 39 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 40 CONECT 38 37 39 41 CONECT 39 34 38 42 CONECT 40 37 CONECT 41 38 CONECT 42 39 43 CONECT 43 42 44 48 CONECT 44 43 45 CONECT 45 44 46 49 CONECT 46 45 47 50 CONECT 47 46 48 51 CONECT 48 43 47 52 CONECT 49 45 CONECT 50 46 53 CONECT 51 47 CONECT 52 48 CONECT 53 50 54 58 CONECT 54 53 55 CONECT 55 54 56 59 CONECT 56 55 57 61 CONECT 57 56 58 62 CONECT 58 53 57 63 CONECT 59 55 60 CONECT 60 59 CONECT 61 56 CONECT 62 57 CONECT 63 58 CONECT 64 31 65 69 CONECT 65 64 66 CONECT 66 65 67 70 CONECT 67 66 68 72 CONECT 68 67 69 73 CONECT 69 64 68 74 CONECT 70 66 71 CONECT 71 70 75 CONECT 72 67 CONECT 73 68 84 CONECT 74 69 CONECT 75 71 76 80 CONECT 76 75 77 83 CONECT 77 76 78 82 CONECT 78 77 79 81 CONECT 79 78 80 CONECT 80 75 79 CONECT 81 78 CONECT 82 77 CONECT 83 76 CONECT 84 73 85 89 CONECT 85 84 86 93 CONECT 86 85 87 92 CONECT 87 86 88 91 CONECT 88 87 89 90 CONECT 89 84 88 CONECT 90 88 CONECT 91 87 94 CONECT 92 86 CONECT 93 85 CONECT 94 91 95 99 CONECT 95 94 96 103 CONECT 96 95 97 102 CONECT 97 96 98 101 CONECT 98 97 99 100 CONECT 99 94 98 CONECT 100 98 CONECT 101 97 CONECT 102 96 CONECT 103 95 CONECT 104 9 MASTER 0 0 0 0 0 0 0 0 104 0 230 0 END 3D PDB for HMDB0041178 (Helianthoside C)COMPND HMDB0041178 HETATM 1 C1 UNL 1 16.170 -1.017 -2.995 1.00 0.00 C HETATM 2 C2 UNL 1 16.222 -1.409 -1.529 1.00 0.00 C HETATM 3 O1 UNL 1 14.936 -1.510 -1.066 1.00 0.00 O HETATM 4 C3 UNL 1 14.272 -0.238 -1.030 1.00 0.00 C HETATM 5 O2 UNL 1 12.924 -0.411 -1.016 1.00 0.00 O HETATM 6 C4 UNL 1 12.183 0.069 -2.047 1.00 0.00 C HETATM 7 C5 UNL 1 10.996 0.919 -1.628 1.00 0.00 C HETATM 8 C6 UNL 1 11.211 2.309 -2.172 1.00 0.00 C HETATM 9 O3 UNL 1 9.845 0.410 -2.245 1.00 0.00 O HETATM 10 C7 UNL 1 9.415 -0.793 -1.777 1.00 0.00 C HETATM 11 O4 UNL 1 9.105 -0.659 -0.424 1.00 0.00 O HETATM 12 C8 UNL 1 7.930 -1.290 -0.053 1.00 0.00 C HETATM 13 C9 UNL 1 8.237 -2.149 1.127 1.00 0.00 C HETATM 14 O5 UNL 1 7.888 -3.464 0.856 1.00 0.00 O HETATM 15 C10 UNL 1 7.343 -1.666 2.274 1.00 0.00 C HETATM 16 C11 UNL 1 7.712 -2.462 3.485 1.00 0.00 C HETATM 17 O6 UNL 1 9.001 -2.144 3.935 1.00 0.00 O HETATM 18 C12 UNL 1 9.098 -0.832 4.361 1.00 0.00 C HETATM 19 O7 UNL 1 9.796 -0.030 3.469 1.00 0.00 O HETATM 20 C13 UNL 1 11.135 -0.279 3.460 1.00 0.00 C HETATM 21 C14 UNL 1 11.715 0.140 4.777 1.00 0.00 C HETATM 22 O8 UNL 1 13.017 -0.422 4.829 1.00 0.00 O HETATM 23 C15 UNL 1 10.991 -0.371 5.971 1.00 0.00 C HETATM 24 O9 UNL 1 11.638 -1.497 6.524 1.00 0.00 O HETATM 25 C16 UNL 1 9.525 -0.633 5.773 1.00 0.00 C HETATM 26 O10 UNL 1 8.830 0.449 6.374 1.00 0.00 O HETATM 27 O11 UNL 1 6.060 -1.888 1.831 1.00 0.00 O HETATM 28 C17 UNL 1 5.667 -0.900 0.922 1.00 0.00 C HETATM 29 O12 UNL 1 4.843 -1.379 -0.059 1.00 0.00 O HETATM 30 C18 UNL 1 3.555 -0.813 -0.079 1.00 0.00 C HETATM 31 C19 UNL 1 3.442 0.102 -1.269 1.00 0.00 C HETATM 32 C20 UNL 1 2.069 0.563 -1.587 1.00 0.00 C HETATM 33 C21 UNL 1 1.055 -0.571 -1.688 1.00 0.00 C HETATM 34 C22 UNL 1 1.318 -1.164 -3.074 1.00 0.00 C HETATM 35 C23 UNL 1 1.203 -1.630 -0.674 1.00 0.00 C HETATM 36 C24 UNL 1 0.082 -1.562 0.324 1.00 0.00 C HETATM 37 C25 UNL 1 -1.316 -1.632 -0.245 1.00 0.00 C HETATM 38 C26 UNL 1 -1.452 -0.885 -1.576 1.00 0.00 C HETATM 39 C27 UNL 1 -1.507 -1.983 -2.603 1.00 0.00 C HETATM 40 C28 UNL 1 -0.302 0.040 -1.578 1.00 0.00 C HETATM 41 C29 UNL 1 -0.495 1.335 -2.288 1.00 0.00 C HETATM 42 C30 UNL 1 -1.639 1.983 -1.521 1.00 0.00 C HETATM 43 C31 UNL 1 -2.708 1.263 -1.252 1.00 0.00 C HETATM 44 C32 UNL 1 -3.804 1.968 -0.494 1.00 0.00 C HETATM 45 C33 UNL 1 -3.981 3.341 -1.058 1.00 0.00 C HETATM 46 C34 UNL 1 -5.283 3.715 -1.633 1.00 0.00 C HETATM 47 C35 UNL 1 -6.157 4.521 -0.705 1.00 0.00 C HETATM 48 C36 UNL 1 -4.966 4.722 -2.782 1.00 0.00 C HETATM 49 C37 UNL 1 -5.931 2.571 -2.306 1.00 0.00 C HETATM 50 C38 UNL 1 -5.956 1.276 -1.586 1.00 0.00 C HETATM 51 C39 UNL 1 -5.069 1.181 -0.381 1.00 0.00 C HETATM 52 C40 UNL 1 -5.818 1.648 0.829 1.00 0.00 C HETATM 53 O13 UNL 1 -5.134 2.383 1.688 1.00 0.00 O HETATM 54 O14 UNL 1 -7.020 1.493 1.238 1.00 0.00 O HETATM 55 C41 UNL 1 -8.188 1.426 1.774 1.00 0.00 C HETATM 56 O15 UNL 1 -8.707 0.279 2.370 1.00 0.00 O HETATM 57 C42 UNL 1 -9.728 0.641 3.228 1.00 0.00 C HETATM 58 C43 UNL 1 -10.166 2.042 3.288 1.00 0.00 C HETATM 59 O16 UNL 1 -9.623 2.788 4.342 1.00 0.00 O HETATM 60 C44 UNL 1 -10.115 2.821 1.977 1.00 0.00 C HETATM 61 O17 UNL 1 -11.356 3.241 1.551 1.00 0.00 O HETATM 62 C45 UNL 1 -9.338 2.035 0.949 1.00 0.00 C HETATM 63 O18 UNL 1 -10.165 1.154 0.387 1.00 0.00 O HETATM 64 C46 UNL 1 -10.181 0.792 -0.887 1.00 0.00 C HETATM 65 O19 UNL 1 -10.399 -0.575 -0.984 1.00 0.00 O HETATM 66 C47 UNL 1 -11.493 -0.990 -0.174 1.00 0.00 C HETATM 67 C48 UNL 1 -11.683 -2.459 -0.331 1.00 0.00 C HETATM 68 C49 UNL 1 -12.728 -0.224 -0.581 1.00 0.00 C HETATM 69 O20 UNL 1 -13.902 -0.905 -0.592 1.00 0.00 O HETATM 70 C50 UNL 1 -14.872 -0.321 0.193 1.00 0.00 C HETATM 71 O21 UNL 1 -15.275 -1.198 1.162 1.00 0.00 O HETATM 72 C51 UNL 1 -16.626 -1.301 1.375 1.00 0.00 C HETATM 73 C52 UNL 1 -16.913 -1.985 2.672 1.00 0.00 C HETATM 74 O22 UNL 1 -16.326 -1.196 3.680 1.00 0.00 O HETATM 75 C53 UNL 1 -17.154 0.138 1.538 1.00 0.00 C HETATM 76 O23 UNL 1 -16.143 0.825 2.218 1.00 0.00 O HETATM 77 C54 UNL 1 -17.186 0.695 0.137 1.00 0.00 C HETATM 78 O24 UNL 1 -18.327 0.203 -0.489 1.00 0.00 O HETATM 79 C55 UNL 1 -15.989 0.234 -0.668 1.00 0.00 C HETATM 80 O25 UNL 1 -16.363 -0.612 -1.699 1.00 0.00 O HETATM 81 C56 UNL 1 -12.371 0.382 -1.946 1.00 0.00 C HETATM 82 O26 UNL 1 -13.436 0.795 -2.678 1.00 0.00 O HETATM 83 C57 UNL 1 -11.390 1.499 -1.579 1.00 0.00 C HETATM 84 O27 UNL 1 -11.021 2.137 -2.733 1.00 0.00 O HETATM 85 C58 UNL 1 -4.749 -0.261 -0.125 1.00 0.00 C HETATM 86 O28 UNL 1 -5.993 -0.942 -0.102 1.00 0.00 O HETATM 87 C59 UNL 1 -3.875 -0.941 -1.090 1.00 0.00 C HETATM 88 C60 UNL 1 -2.758 -0.136 -1.711 1.00 0.00 C HETATM 89 C61 UNL 1 -3.164 -0.005 -3.189 1.00 0.00 C HETATM 90 C62 UNL 1 2.519 -1.854 -0.035 1.00 0.00 C HETATM 91 C63 UNL 1 3.201 -3.143 -0.545 1.00 0.00 C HETATM 92 C64 UNL 1 2.292 -2.177 1.459 1.00 0.00 C HETATM 93 C65 UNL 1 6.860 -0.257 0.242 1.00 0.00 C HETATM 94 O29 UNL 1 7.324 0.888 0.849 1.00 0.00 O HETATM 95 C66 UNL 1 10.585 -1.800 -1.875 1.00 0.00 C HETATM 96 O30 UNL 1 11.158 -1.959 -0.625 1.00 0.00 O HETATM 97 C67 UNL 1 11.609 -1.163 -2.788 1.00 0.00 C HETATM 98 O31 UNL 1 12.534 -2.063 -3.178 1.00 0.00 O HETATM 99 C68 UNL 1 14.782 0.359 0.291 1.00 0.00 C HETATM 100 O32 UNL 1 14.065 -0.120 1.366 1.00 0.00 O HETATM 101 C69 UNL 1 16.223 -0.067 0.518 1.00 0.00 C HETATM 102 O33 UNL 1 16.247 -1.225 1.286 1.00 0.00 O HETATM 103 C70 UNL 1 16.948 -0.332 -0.756 1.00 0.00 C HETATM 104 O34 UNL 1 18.252 -0.718 -0.437 1.00 0.00 O HETATM 105 H1 UNL 1 15.164 -1.086 -3.431 1.00 0.00 H HETATM 106 H2 UNL 1 16.822 -1.682 -3.571 1.00 0.00 H HETATM 107 H3 UNL 1 16.489 0.059 -3.066 1.00 0.00 H HETATM 108 H4 UNL 1 16.780 -2.360 -1.390 1.00 0.00 H HETATM 109 H5 UNL 1 14.718 0.315 -1.846 1.00 0.00 H HETATM 110 H6 UNL 1 12.781 0.603 -2.771 1.00 0.00 H HETATM 111 H7 UNL 1 10.817 0.931 -0.554 1.00 0.00 H HETATM 112 H8 UNL 1 11.198 2.186 -3.298 1.00 0.00 H HETATM 113 H9 UNL 1 12.228 2.704 -1.958 1.00 0.00 H HETATM 114 H10 UNL 1 10.399 2.994 -1.921 1.00 0.00 H HETATM 115 H11 UNL 1 8.560 -1.223 -2.345 1.00 0.00 H HETATM 116 H12 UNL 1 7.605 -1.878 -0.956 1.00 0.00 H HETATM 117 H13 UNL 1 9.289 -2.140 1.399 1.00 0.00 H HETATM 118 H14 UNL 1 7.046 -3.752 1.294 1.00 0.00 H HETATM 119 H15 UNL 1 7.451 -0.611 2.477 1.00 0.00 H HETATM 120 H16 UNL 1 7.031 -2.218 4.323 1.00 0.00 H HETATM 121 H17 UNL 1 7.618 -3.556 3.317 1.00 0.00 H HETATM 122 H18 UNL 1 8.039 -0.408 4.305 1.00 0.00 H HETATM 123 H19 UNL 1 11.275 -1.393 3.335 1.00 0.00 H HETATM 124 H20 UNL 1 11.659 0.169 2.599 1.00 0.00 H HETATM 125 H21 UNL 1 11.887 1.254 4.780 1.00 0.00 H HETATM 126 H22 UNL 1 12.976 -1.355 4.472 1.00 0.00 H HETATM 127 H23 UNL 1 11.106 0.415 6.769 1.00 0.00 H HETATM 128 H24 UNL 1 11.000 -2.246 6.417 1.00 0.00 H HETATM 129 H25 UNL 1 9.274 -1.501 6.432 1.00 0.00 H HETATM 130 H26 UNL 1 9.419 1.226 6.366 1.00 0.00 H HETATM 131 H27 UNL 1 5.151 -0.127 1.506 1.00 0.00 H HETATM 132 H28 UNL 1 3.542 -0.126 0.803 1.00 0.00 H HETATM 133 H29 UNL 1 3.853 -0.460 -2.125 1.00 0.00 H HETATM 134 H30 UNL 1 4.165 0.943 -1.123 1.00 0.00 H HETATM 135 H31 UNL 1 2.128 1.109 -2.576 1.00 0.00 H HETATM 136 H32 UNL 1 1.806 1.328 -0.835 1.00 0.00 H HETATM 137 H33 UNL 1 0.835 -0.563 -3.873 1.00 0.00 H HETATM 138 H34 UNL 1 2.414 -1.079 -3.350 1.00 0.00 H HETATM 139 H35 UNL 1 1.116 -2.244 -3.113 1.00 0.00 H HETATM 140 H36 UNL 1 1.009 -2.617 -1.223 1.00 0.00 H HETATM 141 H37 UNL 1 0.142 -2.441 1.049 1.00 0.00 H HETATM 142 H38 UNL 1 0.233 -0.693 1.009 1.00 0.00 H HETATM 143 H39 UNL 1 -1.946 -1.112 0.539 1.00 0.00 H HETATM 144 H40 UNL 1 -1.589 -2.700 -0.331 1.00 0.00 H HETATM 145 H41 UNL 1 -1.081 -2.951 -2.263 1.00 0.00 H HETATM 146 H42 UNL 1 -2.593 -2.302 -2.755 1.00 0.00 H HETATM 147 H43 UNL 1 -1.151 -1.766 -3.591 1.00 0.00 H HETATM 148 H44 UNL 1 -0.270 0.425 -0.486 1.00 0.00 H HETATM 149 H45 UNL 1 0.423 1.943 -2.159 1.00 0.00 H HETATM 150 H46 UNL 1 -0.671 1.286 -3.351 1.00 0.00 H HETATM 151 H47 UNL 1 -1.498 2.995 -1.228 1.00 0.00 H HETATM 152 H48 UNL 1 -3.380 2.084 0.522 1.00 0.00 H HETATM 153 H49 UNL 1 -3.693 4.147 -0.324 1.00 0.00 H HETATM 154 H50 UNL 1 -3.226 3.474 -1.889 1.00 0.00 H HETATM 155 H51 UNL 1 -6.602 5.434 -1.203 1.00 0.00 H HETATM 156 H52 UNL 1 -5.541 4.967 0.134 1.00 0.00 H HETATM 157 H53 UNL 1 -7.033 3.960 -0.356 1.00 0.00 H HETATM 158 H54 UNL 1 -4.612 5.630 -2.242 1.00 0.00 H HETATM 159 H55 UNL 1 -5.930 4.966 -3.244 1.00 0.00 H HETATM 160 H56 UNL 1 -4.192 4.353 -3.446 1.00 0.00 H HETATM 161 H57 UNL 1 -6.958 2.900 -2.607 1.00 0.00 H HETATM 162 H58 UNL 1 -5.414 2.437 -3.306 1.00 0.00 H HETATM 163 H59 UNL 1 -7.010 1.175 -1.183 1.00 0.00 H HETATM 164 H60 UNL 1 -5.875 0.452 -2.304 1.00 0.00 H HETATM 165 H61 UNL 1 -8.155 2.125 2.720 1.00 0.00 H HETATM 166 H62 UNL 1 -9.355 0.355 4.259 1.00 0.00 H HETATM 167 H63 UNL 1 -10.587 -0.037 3.057 1.00 0.00 H HETATM 168 H64 UNL 1 -11.274 2.023 3.549 1.00 0.00 H HETATM 169 H65 UNL 1 -10.228 3.499 4.606 1.00 0.00 H HETATM 170 H66 UNL 1 -9.504 3.737 2.195 1.00 0.00 H HETATM 171 H67 UNL 1 -11.325 4.174 1.252 1.00 0.00 H HETATM 172 H68 UNL 1 -8.809 2.598 0.181 1.00 0.00 H HETATM 173 H69 UNL 1 -9.352 1.121 -1.534 1.00 0.00 H HETATM 174 H70 UNL 1 -11.300 -0.735 0.887 1.00 0.00 H HETATM 175 H71 UNL 1 -12.198 -2.740 -1.271 1.00 0.00 H HETATM 176 H72 UNL 1 -12.266 -2.932 0.487 1.00 0.00 H HETATM 177 H73 UNL 1 -10.699 -2.971 -0.348 1.00 0.00 H HETATM 178 H74 UNL 1 -12.878 0.676 0.090 1.00 0.00 H HETATM 179 H75 UNL 1 -14.399 0.580 0.689 1.00 0.00 H HETATM 180 H76 UNL 1 -17.157 -1.812 0.513 1.00 0.00 H HETATM 181 H77 UNL 1 -16.575 -3.018 2.723 1.00 0.00 H HETATM 182 H78 UNL 1 -18.024 -1.911 2.885 1.00 0.00 H HETATM 183 H79 UNL 1 -16.933 -0.478 3.959 1.00 0.00 H HETATM 184 H80 UNL 1 -18.100 0.180 2.068 1.00 0.00 H HETATM 185 H81 UNL 1 -16.076 1.771 1.936 1.00 0.00 H HETATM 186 H82 UNL 1 -17.265 1.797 0.185 1.00 0.00 H HETATM 187 H83 UNL 1 -18.538 0.747 -1.280 1.00 0.00 H HETATM 188 H84 UNL 1 -15.588 1.175 -1.132 1.00 0.00 H HETATM 189 H85 UNL 1 -16.390 -0.157 -2.575 1.00 0.00 H HETATM 190 H86 UNL 1 -11.757 -0.411 -2.473 1.00 0.00 H HETATM 191 H87 UNL 1 -13.455 0.224 -3.517 1.00 0.00 H HETATM 192 H88 UNL 1 -11.935 2.133 -0.863 1.00 0.00 H HETATM 193 H89 UNL 1 -10.167 1.802 -3.085 1.00 0.00 H HETATM 194 H90 UNL 1 -4.405 -0.314 0.933 1.00 0.00 H HETATM 195 H91 UNL 1 -6.022 -1.564 0.642 1.00 0.00 H HETATM 196 H92 UNL 1 -3.466 -1.862 -0.571 1.00 0.00 H HETATM 197 H93 UNL 1 -4.534 -1.437 -1.869 1.00 0.00 H HETATM 198 H94 UNL 1 -3.504 1.027 -3.428 1.00 0.00 H HETATM 199 H95 UNL 1 -4.050 -0.640 -3.434 1.00 0.00 H HETATM 200 H96 UNL 1 -2.398 -0.256 -3.901 1.00 0.00 H HETATM 201 H97 UNL 1 3.848 -2.917 -1.418 1.00 0.00 H HETATM 202 H98 UNL 1 3.912 -3.497 0.249 1.00 0.00 H HETATM 203 H99 UNL 1 2.466 -3.922 -0.779 1.00 0.00 H HETATM 204 HA0 UNL 1 1.909 -3.183 1.620 1.00 0.00 H HETATM 205 HA1 UNL 1 3.349 -2.214 1.865 1.00 0.00 H HETATM 206 HA2 UNL 1 1.813 -1.368 1.997 1.00 0.00 H HETATM 207 HA3 UNL 1 6.521 0.081 -0.786 1.00 0.00 H HETATM 208 HA4 UNL 1 7.614 1.600 0.219 1.00 0.00 H HETATM 209 HA5 UNL 1 10.185 -2.712 -2.310 1.00 0.00 H HETATM 210 HA6 UNL 1 10.874 -2.826 -0.277 1.00 0.00 H HETATM 211 HA7 UNL 1 11.074 -0.740 -3.656 1.00 0.00 H HETATM 212 HA8 UNL 1 12.325 -3.006 -2.914 1.00 0.00 H HETATM 213 HA9 UNL 1 14.712 1.454 0.209 1.00 0.00 H HETATM 214 HB0 UNL 1 14.620 -0.319 2.160 1.00 0.00 H HETATM 215 HB1 UNL 1 16.717 0.766 1.053 1.00 0.00 H HETATM 216 HB2 UNL 1 16.993 -1.789 0.980 1.00 0.00 H HETATM 217 HB3 UNL 1 16.962 0.582 -1.379 1.00 0.00 H HETATM 218 HB4 UNL 1 18.805 0.106 -0.431 1.00 0.00 H CONECT 1 2 105 106 107 CONECT 2 3 103 108 CONECT 3 4 CONECT 4 5 99 109 CONECT 5 6 CONECT 6 7 97 110 CONECT 7 8 9 111 CONECT 8 112 113 114 CONECT 9 10 CONECT 10 11 95 115 CONECT 11 12 CONECT 12 13 93 116 CONECT 13 14 15 117 CONECT 14 118 CONECT 15 16 27 119 CONECT 16 17 120 121 CONECT 17 18 CONECT 18 19 25 122 CONECT 19 20 CONECT 20 21 123 124 CONECT 21 22 23 125 CONECT 22 126 CONECT 23 24 25 127 CONECT 24 128 CONECT 25 26 129 CONECT 26 130 CONECT 27 28 CONECT 28 29 93 131 CONECT 29 30 CONECT 30 31 90 132 CONECT 31 32 133 134 CONECT 32 33 135 136 CONECT 33 34 35 40 CONECT 34 137 138 139 CONECT 35 36 90 140 CONECT 36 37 141 142 CONECT 37 38 143 144 CONECT 38 39 40 88 CONECT 39 145 146 147 CONECT 40 41 148 CONECT 41 42 149 150 CONECT 42 43 43 151 CONECT 43 44 88 CONECT 44 45 51 152 CONECT 45 46 153 154 CONECT 46 47 48 49 CONECT 47 155 156 157 CONECT 48 158 159 160 CONECT 49 50 161 162 CONECT 50 51 163 164 CONECT 51 52 85 CONECT 52 53 53 54 CONECT 54 55 CONECT 55 56 62 165 CONECT 56 57 CONECT 57 58 166 167 CONECT 58 59 60 168 CONECT 59 169 CONECT 60 61 62 170 CONECT 61 171 CONECT 62 63 172 CONECT 63 64 CONECT 64 65 83 173 CONECT 65 66 CONECT 66 67 68 174 CONECT 67 175 176 177 CONECT 68 69 81 178 CONECT 69 70 CONECT 70 71 79 179 CONECT 71 72 CONECT 72 73 75 180 CONECT 73 74 181 182 CONECT 74 183 CONECT 75 76 77 184 CONECT 76 185 CONECT 77 78 79 186 CONECT 78 187 CONECT 79 80 188 CONECT 80 189 CONECT 81 82 83 190 CONECT 82 191 CONECT 83 84 192 CONECT 84 193 CONECT 85 86 87 194 CONECT 86 195 CONECT 87 88 196 197 CONECT 88 89 CONECT 89 198 199 200 CONECT 90 91 92 CONECT 91 201 202 203 CONECT 92 204 205 206 CONECT 93 94 207 CONECT 94 208 CONECT 95 96 97 209 CONECT 96 210 CONECT 97 98 211 CONECT 98 212 CONECT 99 100 101 213 CONECT 100 214 CONECT 101 102 103 215 CONECT 102 216 CONECT 103 104 217 CONECT 104 218 END SMILES for HMDB0041178 (Helianthoside C)CC1OC(OC2C(C)OC(OC3C(O)C(COC4OCC(O)C(O)C4O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(O)CC65C)C(=O)OC5OCC(O)C(O)C5OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O INCHI for HMDB0041178 (Helianthoside C)InChI=1S/C70H114O34/c1-25-38(75)43(80)48(85)58(94-25)100-53-26(2)95-59(50(87)45(53)82)102-55-42(79)33(24-93-57-47(84)39(76)30(72)22-91-57)98-62(52(55)89)99-37-14-15-67(8)34(66(37,6)7)13-16-68(9)35(67)12-11-28-29-19-65(4,5)17-18-70(29,36(74)20-69(28,68)10)64(90)104-63-56(40(77)31(73)23-92-63)103-60-51(88)46(83)54(27(3)96-60)101-61-49(86)44(81)41(78)32(21-71)97-61/h11,25-27,29-63,71-89H,12-24H2,1-10H3 3D Structure for HMDB0041178 (Helianthoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C70H114O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1499.6338 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1498.719150796 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 25503-42-8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(C)OC(OC3C(O)C(COC4OCC(O)C(O)C4O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(O)CC65C)C(=O)OC5OCC(O)C(O)C5OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H114O34/c1-25-38(75)43(80)48(85)58(94-25)100-53-26(2)95-59(50(87)45(53)82)102-55-42(79)33(24-93-57-47(84)39(76)30(72)22-91-57)98-62(52(55)89)99-37-14-15-67(8)34(66(37,6)7)13-16-68(9)35(67)12-11-28-29-19-65(4,5)17-18-70(29,36(74)20-69(28,68)10)64(90)104-63-56(40(77)31(73)23-92-63)103-60-51(88)46(83)54(27(3)96-60)101-61-49(86)44(81)41(78)32(21-71)97-61/h11,25-27,29-63,71-89H,12-24H2,1-10H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KJOWFPGVPJXPDN-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB021069 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131753058 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1890221 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
