Showing metabocard for Dolichol-20 (MMDBc0033179)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 04:37:57 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 20:02:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0033179 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Dolichol-20 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Dolichols are polyisoprenic molecule ubiquitously present in the lipid fraction of animal and plant tissues, discovered 40 years ago during experiments on the biosynthesis of ubiquinone. The molecular structure of dolichol comprises a sequence of unsaturated isoprenic units bearing a primary terminal hydroxyl group. The length of dolichyl chains depends on the species of the organism from which they are isolated. Mammalian dolichol generally is made up of 16 to 23 unsaturated isoprene units, and the terminal hydroxyl group may exist either free or esterified with fatty acids, phosphoric acid, and pyrophosphoric acid. In biological membranes, this linear polyisoprenoid compound may be located between the two leaflets of the lipid bilayer, close to the free end of the phospholipid fatty acid molecules. Metabolism and function of dolichol were largely unknown until recently. Synthesis of dolichol by the mevalonate pathway was demonstrated in vitro and in vivo in many tissues. The isoprenoid pyrophosphate intermediates are shared by the cholesterol, dolichol, and ubiquinone pathways, and treatment with drugs that block hydroxymethyl glutaryl coenzyme A reductase may significantly decrease their plasma and tissue levels. In humans, there is no apparent positive correlation between serum dolichol and tissue dolichol and age. In view of the total content of the body, half life of the total body dolichol, and dolichol content in the extracellular space, it was concluded that the dolichol in tissues probably derives from biosynthesis in those tissues and that relocation of dolichol via circulation cannot be prominent in vivo. The levels of dolichol in human serum have apparently no correlation to age or serum total cholesterol, and exhibit a linear correlation to high density lipoprotein cholesterols which may reflect the fact that the dolichols are associated with the high-density lipoprotein fraction. No enzymic pathways for dolichol degradation were described, but no case of dolichol-storage disease was reported. Shrinkage of tissue because of increased lysosomal degradation in the process of atrophy does not affect the dolichol content and concentration increases. Small quantities of dolichol that may be excreted into the urine at least in part is derived from the lysosomes of the excretory organ, and serum dolichol levels may be elevated in chronic cholestatic liver diseases. Recent evidence shows that phagocytosis may cause the degradation and disposal of the engulfed dolichol, possibly because of nonenzymatic free radical mediated decomposition. By means of a 1H nuclear magnetic resonance (NMR) analytical method, the hypothesis was substantiated that dolichol may act as a free-radical scavenger in the cell membranes and protect polyunsaturated fatty acids from peroxidation, and that it may undergo decomposition in the process. (PMID 15741281 ). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x0000564aef83f6b8>
Mrv0541 02231220212D
101100 0 0 0 0 999 V2000
43.1650 -1.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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41.0215 -4.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3071 -5.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3071 -6.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5926 -6.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5926 -4.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5926 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8781 -7.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8781 -8.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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35.3058 -13.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for #<Metabolite:0x0000564aef83f6b8>HMDB0005176
RDKit 3D
Dolichol-20
265264 0 0 0 0 0 0 0 0999 V2000
-2.9434 -10.2637 2.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 -11.0540 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3587 -12.0959 1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7175 -9.9411 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5910 -7.4695 -2.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3527 -6.9715 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7052 -5.8075 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5044 -4.9093 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7886 -5.4892 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4829 -3.6629 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7004 -2.7743 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4086 -1.6179 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4982 -0.6381 1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5207 5.5449 2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4896 4.4478 2.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5292 6.5708 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3940 6.7462 4.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9225 5.8756 6.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6771 5.5549 5.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7672 4.1326 5.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
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100263 1 0
100264 1 0
101265 1 0
M END
3D SDF for #<Metabolite:0x0000564aef83f6b8>
Mrv0541 02231220212D
101100 0 0 0 0 999 V2000
43.1650 -1.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.7360 -2.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.7360 -3.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.4505 -2.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.0215 -3.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.0215 -2.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.4505 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.0215 -4.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3071 -5.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3071 -6.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5926 -6.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5926 -4.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5926 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8781 -7.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8781 -8.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1636 -8.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1636 -7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1636 -9.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4492 -10.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4492 -10.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7348 -11.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0201 -13.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7348 -9.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7348 -12.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0201 -12.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3058 -13.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8769 -14.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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31.0190 -14.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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35.3058 -14.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8718 -14.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3045 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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27.4466 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.7309 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8730 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0151 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1573 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7335 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8705 -15.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2994 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8756 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0178 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1597 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1560 -16.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3021 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4441 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5862 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7284 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4416 -18.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8705 -15.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4479 -14.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7270 -18.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3058 -12.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4416 -17.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5901 -14.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7321 -14.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8743 -14.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0165 -14.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1586 -14.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3007 -14.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4429 -14.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5851 -14.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0127 -20.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1560 -17.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0127 -20.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2982 -21.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7270 -19.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5913 -15.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5836 -23.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7335 -15.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5836 -22.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8756 -15.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0178 -15.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2982 -22.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.4441 -15.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.7284 -15.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1560 -14.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8692 -23.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2982 -19.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8692 -24.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8692 -22.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7258 -27.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0113 -27.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7258 -28.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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28 36 2 0 0 0 0
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99100 1 0 0 0 0
99101 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033179
> <DATABASE_NAME>
MIME
> <SMILES>
CC(CCO)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C100H164O/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-101/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100-101H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3/b82-43+,83-45+,84-47+,85-49+,86-51-,87-53+,88-55+,89-57+,90-59+,91-61+,92-63+,93-65+,94-67+,95-69-,96-71+,97-73+,98-75+,99-77+
> <INCHI_KEY>
KEVPZUBEAUSPNJ-OYHKHEHLSA-N
> <FORMULA>
C100H164O
> <MOLECULAR_WEIGHT>
1382.3716
> <EXACT_MASS>
1381.27821987
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
189.17334534028558
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6E,10E,14E,18E,22Z,26E,30E,34E,38E,42E,46E,50E,54E,58Z,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-ol
> <ALOGPS_LOGP>
9.62
> <JCHEM_LOGP>
32.62691226733334
> <ALOGPS_LOGS>
-6.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109791816239
> <JCHEM_PKA_STRONGEST_BASIC>
-1.8759770595770613
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
478.9328999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
59
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.17e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dolichol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x0000564aef83f6b8>HMDB0005176
RDKit 3D
Dolichol-20
265264 0 0 0 0 0 0 0 0999 V2000
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2.6771 5.5549 5.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9119 4.4597 6.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7672 4.1326 5.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0569 0.2785 -3.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8165 2.0165 -3.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6453 -0.1604 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8583 -1.5844 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6778 -1.0940 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5931 -2.4149 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0126 -3.3394 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8171 -5.1196 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8124 -4.5382 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5404 -3.9022 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3053 -1.9056 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0097 -3.9836 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4328 -3.9058 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 -1.5475 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7824 -1.5166 3.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7592 -4.1833 3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7685 -3.7546 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 -2.7325 3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0975 -1.6596 5.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5866 -3.2535 6.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2586 -2.8694 5.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8141 -0.9052 7.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1086 -1.4699 7.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7172 -1.3126 5.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2391 -0.0591 3.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 0.4127 5.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0011 1.0273 6.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5914 3.0823 5.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5827 2.0036 4.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9984 3.4249 3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 1.7064 2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3980 1.2454 3.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1005 1.5667 5.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9661 0.5110 4.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6514 3.6283 3.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9789 5.0807 2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3297 5.8544 3.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8088 5.0356 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2459 4.4532 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6185 8.3263 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3473 7.3710 2.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9848 8.3615 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4306 5.8742 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1029 8.2983 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0219 8.8457 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9925 9.6671 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 8.4044 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8992 6.7816 -3.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9269 8.2777 -3.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6269 8.3852 -3.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8327 7.2601 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2224 5.4613 -2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8951 6.5628 -3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 6.8474 -3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 8.3344 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9995 7.6749 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2494 8.3261 -2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 9.1269 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 5.9003 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1525 6.8551 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4498 7.5265 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1852 5.2242 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9522 4.5612 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2565 3.8126 3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6374 3.8339 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5024 4.9478 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8171 7.3796 2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9529 7.7255 4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2256 5.9942 4.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1778 7.9300 5.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5943 7.1949 6.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4848 4.9373 6.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4909 5.5598 8.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3918 6.7839 7.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0547 7.2219 7.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0129 6.4342 5.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8645 5.1665 4.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6637 4.8935 7.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5291 3.5476 6.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0230 4.7399 5.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 2 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 2 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 2 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 2 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 2 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 2 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 2 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 2 0
64 65 1 0
65 66 1 0
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69 70 1 0
70 71 1 0
71 72 1 0
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74 75 1 0
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92 94 2 0
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99100 1 0
100101 1 0
1102 1 0
1103 1 0
1104 1 0
3105 1 0
3106 1 0
3107 1 0
4108 1 0
5109 1 0
5110 1 0
6111 1 0
6112 1 0
8113 1 0
8114 1 0
8115 1 0
9116 1 0
10117 1 0
10118 1 0
11119 1 0
11120 1 0
13121 1 0
13122 1 0
13123 1 0
14124 1 0
15125 1 0
15126 1 0
16127 1 0
16128 1 0
18129 1 0
18130 1 0
18131 1 0
19132 1 0
20133 1 0
20134 1 0
21135 1 0
21136 1 0
23137 1 0
23138 1 0
23139 1 0
24140 1 0
25141 1 0
25142 1 0
26143 1 0
26144 1 0
28145 1 0
28146 1 0
28147 1 0
29148 1 0
30149 1 0
30150 1 0
31151 1 0
31152 1 0
33153 1 0
33154 1 0
33155 1 0
34156 1 0
35157 1 0
35158 1 0
36159 1 0
36160 1 0
38161 1 0
38162 1 0
38163 1 0
39164 1 0
40165 1 0
40166 1 0
41167 1 0
41168 1 0
43169 1 0
43170 1 0
43171 1 0
44172 1 0
45173 1 0
45174 1 0
46175 1 0
46176 1 0
48177 1 0
48178 1 0
48179 1 0
49180 1 0
50181 1 0
50182 1 0
51183 1 0
51184 1 0
53185 1 0
53186 1 0
53187 1 0
54188 1 0
55189 1 0
55190 1 0
56191 1 0
56192 1 0
58193 1 0
58194 1 0
58195 1 0
59196 1 0
60197 1 0
60198 1 0
61199 1 0
61200 1 0
63201 1 0
63202 1 0
63203 1 0
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65205 1 0
65206 1 0
66207 1 0
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68209 1 0
68210 1 0
68211 1 0
69212 1 0
70213 1 0
70214 1 0
71215 1 0
71216 1 0
73217 1 0
73218 1 0
73219 1 0
74220 1 0
75221 1 0
75222 1 0
76223 1 0
76224 1 0
78225 1 0
78226 1 0
78227 1 0
79228 1 0
80229 1 0
80230 1 0
81231 1 0
81232 1 0
83233 1 0
83234 1 0
83235 1 0
84236 1 0
85237 1 0
85238 1 0
86239 1 0
86240 1 0
88241 1 0
88242 1 0
88243 1 0
89244 1 0
90245 1 0
90246 1 0
91247 1 0
91248 1 0
93249 1 0
93250 1 0
93251 1 0
94252 1 0
95253 1 0
95254 1 0
96255 1 0
96256 1 0
97257 1 0
98258 1 0
98259 1 0
98260 1 0
99261 1 0
99262 1 0
100263 1 0
100264 1 0
101265 1 0
M END
PDB for #<Metabolite:0x0000564aef83f6b8>HEADER PROTEIN 23-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-12 0 HETATM 1 O UNK 0 80.575 -2.016 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 77.907 -5.096 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 77.907 -6.636 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 79.241 -4.326 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 76.574 -7.406 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 76.574 -4.326 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 79.241 -2.786 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 76.574 -8.946 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 75.240 -9.716 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 75.240 -11.256 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 73.906 -12.026 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 73.906 -8.946 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 73.906 -13.566 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 72.572 -14.336 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 72.572 -15.876 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 71.239 -16.646 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 71.239 -13.566 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 71.239 -18.186 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 69.905 -18.956 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 69.905 -20.496 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 68.572 -21.266 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 67.238 -25.116 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 68.572 -18.186 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 68.572 -22.806 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 67.238 -23.576 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 65.904 -25.886 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 63.237 -27.426 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 64.570 -28.196 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 61.903 -28.196 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 57.902 -27.426 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 52.568 -27.426 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 47.233 -27.426 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 41.898 -27.426 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 36.563 -27.426 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 31.229 -27.426 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 65.904 -27.426 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 25.894 -27.426 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 56.568 -28.196 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 20.559 -27.426 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 51.234 -28.196 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 45.899 -28.196 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 40.564 -28.196 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 35.230 -28.196 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 29.895 -28.196 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 24.560 -28.196 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 59.236 -28.196 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 16.558 -29.736 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 19.225 -28.196 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 53.901 -28.196 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 48.567 -28.196 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 43.232 -28.196 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 15.224 -30.506 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 37.897 -28.196 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 32.562 -28.196 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 27.228 -28.196 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 21.893 -28.196 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 13.891 -34.356 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 16.558 -28.196 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 60.569 -27.426 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 12.557 -35.126 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 65.904 -22.806 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 13.891 -32.816 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 55.235 -27.426 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 49.900 -27.426 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 44.565 -27.426 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 39.231 -27.426 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 33.896 -27.426 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 28.561 -27.426 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 23.227 -27.426 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 17.892 -27.426 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 11.224 -38.976 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 15.224 -32.046 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 11.224 -37.436 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 9.890 -39.746 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 12.557 -36.666 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 64.570 -29.736 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 8.556 -43.596 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 59.236 -29.736 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 8.556 -42.056 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 53.901 -29.736 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 48.567 -29.736 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 9.890 -41.286 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 43.232 -29.736 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 37.897 -29.736 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 32.562 -29.736 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 27.228 -29.736 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 21.893 -29.736 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 15.224 -27.426 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 7.223 -44.366 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 12.557 -32.046 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 9.890 -36.666 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 7.223 -45.906 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 5.889 -46.676 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 7.223 -41.286 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 5.889 -48.216 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 4.555 -48.986 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 4.555 -45.906 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 4.555 -50.526 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 3.222 -51.296 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 1.888 -50.526 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 3.222 -52.836 0.000 0.00 0.00 C+0 CONECT 1 7 CONECT 2 3 4 6 CONECT 3 2 5 CONECT 4 2 7 CONECT 5 3 8 CONECT 6 2 CONECT 7 1 4 CONECT 8 5 9 CONECT 9 8 10 12 CONECT 10 9 11 CONECT 11 10 13 CONECT 12 9 CONECT 13 11 14 CONECT 14 13 15 17 CONECT 15 14 16 CONECT 16 15 18 CONECT 17 14 CONECT 18 16 19 CONECT 19 18 20 23 CONECT 20 19 21 CONECT 21 20 24 CONECT 22 25 26 CONECT 23 19 CONECT 24 21 25 CONECT 25 22 24 61 CONECT 26 22 36 CONECT 27 28 29 CONECT 28 27 36 76 CONECT 29 27 59 CONECT 30 38 46 CONECT 31 40 49 CONECT 32 41 50 CONECT 33 42 51 CONECT 34 43 53 CONECT 35 44 54 CONECT 36 26 28 CONECT 37 45 55 CONECT 38 30 63 CONECT 39 48 56 CONECT 40 31 64 CONECT 41 32 65 CONECT 42 33 66 CONECT 43 34 67 CONECT 44 35 68 CONECT 45 37 69 CONECT 46 30 59 78 CONECT 47 52 58 CONECT 48 39 70 CONECT 49 31 63 80 CONECT 50 32 64 81 CONECT 51 33 65 83 CONECT 52 47 72 CONECT 53 34 66 84 CONECT 54 35 67 85 CONECT 55 37 68 86 CONECT 56 39 69 87 CONECT 57 60 62 CONECT 58 47 70 88 CONECT 59 29 46 CONECT 60 57 75 CONECT 61 25 CONECT 62 57 72 90 CONECT 63 38 49 CONECT 64 40 50 CONECT 65 41 51 CONECT 66 42 53 CONECT 67 43 54 CONECT 68 44 55 CONECT 69 45 56 CONECT 70 48 58 CONECT 71 73 74 CONECT 72 52 62 CONECT 73 71 75 91 CONECT 74 71 82 CONECT 75 60 73 CONECT 76 28 CONECT 77 79 89 CONECT 78 46 CONECT 79 77 82 94 CONECT 80 49 CONECT 81 50 CONECT 82 74 79 CONECT 83 51 CONECT 84 53 CONECT 85 54 CONECT 86 55 CONECT 87 56 CONECT 88 58 CONECT 89 77 92 CONECT 90 62 CONECT 91 73 CONECT 92 89 93 CONECT 93 92 95 97 CONECT 94 79 CONECT 95 93 96 CONECT 96 95 98 CONECT 97 93 CONECT 98 96 99 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 MASTER 0 0 0 0 0 0 0 0 101 0 200 0 END 3D PDB for #<Metabolite:0x0000564aef83f6b8>COMPND HMDB0005176 HETATM 1 C1 UNL 1 -2.943 -10.264 2.692 1.00 0.00 C HETATM 2 C2 UNL 1 -2.384 -11.054 1.586 1.00 0.00 C HETATM 3 C3 UNL 1 -1.359 -12.096 1.917 1.00 0.00 C HETATM 4 C4 UNL 1 -2.739 -10.892 0.333 1.00 0.00 C HETATM 5 C5 UNL 1 -3.717 -9.941 -0.231 1.00 0.00 C HETATM 6 C6 UNL 1 -3.208 -9.133 -1.390 1.00 0.00 C HETATM 7 C7 UNL 1 -2.104 -8.216 -1.158 1.00 0.00 C HETATM 8 C8 UNL 1 -1.591 -7.470 -2.385 1.00 0.00 C HETATM 9 C9 UNL 1 -1.480 -7.938 -0.027 1.00 0.00 C HETATM 10 C10 UNL 1 -0.353 -6.972 0.065 1.00 0.00 C HETATM 11 C11 UNL 1 -0.705 -5.807 0.983 1.00 0.00 C HETATM 12 C12 UNL 1 0.504 -4.909 1.013 1.00 0.00 C HETATM 13 C13 UNL 1 1.789 -5.489 1.544 1.00 0.00 C HETATM 14 C14 UNL 1 0.483 -3.663 0.614 1.00 0.00 C HETATM 15 C15 UNL 1 1.700 -2.774 0.648 1.00 0.00 C HETATM 16 C16 UNL 1 1.409 -1.618 1.544 1.00 0.00 C HETATM 17 C17 UNL 1 2.498 -0.638 1.683 1.00 0.00 C HETATM 18 C18 UNL 1 2.252 0.546 2.546 1.00 0.00 C HETATM 19 C19 UNL 1 3.691 -0.723 1.083 1.00 0.00 C HETATM 20 C20 UNL 1 4.742 0.298 1.270 1.00 0.00 C HETATM 21 C21 UNL 1 5.117 1.083 0.068 1.00 0.00 C HETATM 22 C22 UNL 1 5.654 0.359 -1.082 1.00 0.00 C HETATM 23 C23 UNL 1 4.820 -0.621 -1.821 1.00 0.00 C HETATM 24 C24 UNL 1 6.899 0.604 -1.557 1.00 0.00 C HETATM 25 C25 UNL 1 7.376 -0.154 -2.696 1.00 0.00 C HETATM 26 C26 UNL 1 8.730 -0.813 -2.558 1.00 0.00 C HETATM 27 C27 UNL 1 8.890 -1.684 -1.396 1.00 0.00 C HETATM 28 C28 UNL 1 8.890 -1.068 -0.004 1.00 0.00 C HETATM 29 C29 UNL 1 9.037 -2.974 -1.499 1.00 0.00 C HETATM 30 C30 UNL 1 9.049 -3.675 -2.834 1.00 0.00 C HETATM 31 C31 UNL 1 7.710 -4.331 -2.885 1.00 0.00 C HETATM 32 C32 UNL 1 7.315 -5.063 -4.089 1.00 0.00 C HETATM 33 C33 UNL 1 7.974 -6.246 -4.625 1.00 0.00 C HETATM 34 C34 UNL 1 6.242 -4.549 -4.724 1.00 0.00 C HETATM 35 C35 UNL 1 5.652 -5.095 -5.918 1.00 0.00 C HETATM 36 C36 UNL 1 4.167 -5.432 -5.762 1.00 0.00 C HETATM 37 C37 UNL 1 3.329 -4.285 -5.421 1.00 0.00 C HETATM 38 C38 UNL 1 3.400 -3.540 -4.138 1.00 0.00 C HETATM 39 C39 UNL 1 2.330 -3.875 -6.244 1.00 0.00 C HETATM 40 C40 UNL 1 1.536 -2.714 -5.863 1.00 0.00 C HETATM 41 C41 UNL 1 0.138 -2.925 -5.399 1.00 0.00 C HETATM 42 C42 UNL 1 -0.495 -1.580 -5.072 1.00 0.00 C HETATM 43 C43 UNL 1 -0.679 -0.595 -6.176 1.00 0.00 C HETATM 44 C44 UNL 1 -0.864 -1.287 -3.842 1.00 0.00 C HETATM 45 C45 UNL 1 -1.492 0.017 -3.470 1.00 0.00 C HETATM 46 C46 UNL 1 -2.704 -0.228 -2.628 1.00 0.00 C HETATM 47 C47 UNL 1 -3.392 1.034 -2.242 1.00 0.00 C HETATM 48 C48 UNL 1 -2.639 2.077 -1.506 1.00 0.00 C HETATM 49 C49 UNL 1 -4.662 1.213 -2.556 1.00 0.00 C HETATM 50 C50 UNL 1 -5.429 2.438 -2.214 1.00 0.00 C HETATM 51 C51 UNL 1 -6.457 2.061 -1.164 1.00 0.00 C HETATM 52 C52 UNL 1 -7.340 0.958 -1.641 1.00 0.00 C HETATM 53 C53 UNL 1 -8.178 1.098 -2.849 1.00 0.00 C HETATM 54 C54 UNL 1 -7.293 -0.153 -0.882 1.00 0.00 C HETATM 55 C55 UNL 1 -8.113 -1.321 -1.239 1.00 0.00 C HETATM 56 C56 UNL 1 -7.287 -2.537 -1.507 1.00 0.00 C HETATM 57 C57 UNL 1 -6.523 -3.095 -0.400 1.00 0.00 C HETATM 58 C58 UNL 1 -5.577 -4.233 -0.744 1.00 0.00 C HETATM 59 C59 UNL 1 -6.631 -2.664 0.823 1.00 0.00 C HETATM 60 C60 UNL 1 -5.750 -3.347 1.859 1.00 0.00 C HETATM 61 C61 UNL 1 -5.036 -2.222 2.546 1.00 0.00 C HETATM 62 C62 UNL 1 -4.042 -2.563 3.551 1.00 0.00 C HETATM 63 C63 UNL 1 -2.786 -3.322 3.258 1.00 0.00 C HETATM 64 C64 UNL 1 -4.222 -2.194 4.811 1.00 0.00 C HETATM 65 C65 UNL 1 -3.210 -2.513 5.898 1.00 0.00 C HETATM 66 C66 UNL 1 -2.915 -1.239 6.638 1.00 0.00 C HETATM 67 C67 UNL 1 -2.389 -0.138 5.789 1.00 0.00 C HETATM 68 C68 UNL 1 -1.116 -0.278 5.045 1.00 0.00 C HETATM 69 C69 UNL 1 -3.062 1.018 5.665 1.00 0.00 C HETATM 70 C70 UNL 1 -2.638 2.163 4.868 1.00 0.00 C HETATM 71 C71 UNL 1 -3.424 2.460 3.634 1.00 0.00 C HETATM 72 C72 UNL 1 -4.866 2.632 3.806 1.00 0.00 C HETATM 73 C73 UNL 1 -5.618 1.398 4.288 1.00 0.00 C HETATM 74 C74 UNL 1 -5.553 3.713 3.554 1.00 0.00 C HETATM 75 C75 UNL 1 -5.055 5.017 3.044 1.00 0.00 C HETATM 76 C76 UNL 1 -5.725 5.205 1.676 1.00 0.00 C HETATM 77 C77 UNL 1 -5.400 6.540 1.138 1.00 0.00 C HETATM 78 C78 UNL 1 -5.835 7.744 1.920 1.00 0.00 C HETATM 79 C79 UNL 1 -4.745 6.750 -0.017 1.00 0.00 C HETATM 80 C80 UNL 1 -4.491 8.134 -0.433 1.00 0.00 C HETATM 81 C81 UNL 1 -3.080 8.552 -0.630 1.00 0.00 C HETATM 82 C82 UNL 1 -2.297 7.862 -1.643 1.00 0.00 C HETATM 83 C83 UNL 1 -2.693 7.796 -3.095 1.00 0.00 C HETATM 84 C84 UNL 1 -1.154 7.241 -1.300 1.00 0.00 C HETATM 85 C85 UNL 1 -0.322 6.522 -2.335 1.00 0.00 C HETATM 86 C86 UNL 1 0.961 7.258 -2.447 1.00 0.00 C HETATM 87 C87 UNL 1 1.870 7.269 -1.312 1.00 0.00 C HETATM 88 C88 UNL 1 3.080 8.167 -1.418 1.00 0.00 C HETATM 89 C89 UNL 1 1.786 6.593 -0.180 1.00 0.00 C HETATM 90 C90 UNL 1 2.757 6.668 0.941 1.00 0.00 C HETATM 91 C91 UNL 1 3.617 5.431 1.089 1.00 0.00 C HETATM 92 C92 UNL 1 4.521 5.545 2.262 1.00 0.00 C HETATM 93 C93 UNL 1 5.490 4.448 2.499 1.00 0.00 C HETATM 94 C94 UNL 1 4.529 6.571 3.099 1.00 0.00 C HETATM 95 C95 UNL 1 5.394 6.746 4.271 1.00 0.00 C HETATM 96 C96 UNL 1 4.753 6.935 5.591 1.00 0.00 C HETATM 97 C97 UNL 1 3.923 5.876 6.184 1.00 0.00 C HETATM 98 C98 UNL 1 3.409 6.356 7.566 1.00 0.00 C HETATM 99 C99 UNL 1 2.677 5.555 5.409 1.00 0.00 C HETATM 100 CA0 UNL 1 1.912 4.460 6.161 1.00 0.00 C HETATM 101 O1 UNL 1 0.767 4.133 5.443 1.00 0.00 O HETATM 102 H1 UNL 1 -2.147 -9.517 2.981 1.00 0.00 H HETATM 103 H2 UNL 1 -3.866 -9.739 2.463 1.00 0.00 H HETATM 104 H3 UNL 1 -3.041 -10.889 3.629 1.00 0.00 H HETATM 105 H4 UNL 1 -0.449 -11.636 2.354 1.00 0.00 H HETATM 106 H5 UNL 1 -1.005 -12.603 0.985 1.00 0.00 H HETATM 107 H6 UNL 1 -1.759 -12.788 2.674 1.00 0.00 H HETATM 108 H7 UNL 1 -2.265 -11.541 -0.456 1.00 0.00 H HETATM 109 H8 UNL 1 -4.159 -9.256 0.547 1.00 0.00 H HETATM 110 H9 UNL 1 -4.606 -10.547 -0.596 1.00 0.00 H HETATM 111 H10 UNL 1 -2.962 -9.880 -2.219 1.00 0.00 H HETATM 112 H11 UNL 1 -4.079 -8.561 -1.831 1.00 0.00 H HETATM 113 H12 UNL 1 -2.108 -7.781 -3.303 1.00 0.00 H HETATM 114 H13 UNL 1 -1.722 -6.380 -2.248 1.00 0.00 H HETATM 115 H14 UNL 1 -0.520 -7.756 -2.535 1.00 0.00 H HETATM 116 H15 UNL 1 -1.792 -8.408 0.883 1.00 0.00 H HETATM 117 H16 UNL 1 -0.189 -6.517 -0.936 1.00 0.00 H HETATM 118 H17 UNL 1 0.537 -7.449 0.498 1.00 0.00 H HETATM 119 H18 UNL 1 -0.910 -6.187 1.993 1.00 0.00 H HETATM 120 H19 UNL 1 -1.589 -5.285 0.611 1.00 0.00 H HETATM 121 H20 UNL 1 1.563 -6.456 2.036 1.00 0.00 H HETATM 122 H21 UNL 1 2.515 -5.669 0.752 1.00 0.00 H HETATM 123 H22 UNL 1 2.193 -4.801 2.335 1.00 0.00 H HETATM 124 H23 UNL 1 -0.438 -3.241 0.247 1.00 0.00 H HETATM 125 H24 UNL 1 1.786 -2.390 -0.408 1.00 0.00 H HETATM 126 H25 UNL 1 2.606 -3.310 0.955 1.00 0.00 H HETATM 127 H26 UNL 1 0.423 -1.166 1.319 1.00 0.00 H HETATM 128 H27 UNL 1 1.264 -2.059 2.582 1.00 0.00 H HETATM 129 H28 UNL 1 2.935 0.587 3.409 1.00 0.00 H HETATM 130 H29 UNL 1 1.188 0.596 2.874 1.00 0.00 H HETATM 131 H30 UNL 1 2.413 1.456 1.889 1.00 0.00 H HETATM 132 H31 UNL 1 3.827 -1.620 0.464 1.00 0.00 H HETATM 133 H32 UNL 1 5.633 -0.140 1.796 1.00 0.00 H HETATM 134 H33 UNL 1 4.352 1.042 2.025 1.00 0.00 H HETATM 135 H34 UNL 1 5.882 1.839 0.375 1.00 0.00 H HETATM 136 H35 UNL 1 4.232 1.708 -0.217 1.00 0.00 H HETATM 137 H36 UNL 1 4.829 -0.260 -2.895 1.00 0.00 H HETATM 138 H37 UNL 1 3.744 -0.514 -1.538 1.00 0.00 H HETATM 139 H38 UNL 1 5.221 -1.617 -1.679 1.00 0.00 H HETATM 140 H39 UNL 1 7.486 1.373 -1.065 1.00 0.00 H HETATM 141 H40 UNL 1 7.458 0.494 -3.624 1.00 0.00 H HETATM 142 H41 UNL 1 6.640 -0.939 -2.974 1.00 0.00 H HETATM 143 H42 UNL 1 9.442 0.071 -2.400 1.00 0.00 H HETATM 144 H43 UNL 1 9.009 -1.199 -3.529 1.00 0.00 H HETATM 145 H44 UNL 1 9.731 -1.527 0.576 1.00 0.00 H HETATM 146 H45 UNL 1 9.171 -0.005 -0.113 1.00 0.00 H HETATM 147 H46 UNL 1 7.919 -1.184 0.474 1.00 0.00 H HETATM 148 H47 UNL 1 9.161 -3.591 -0.633 1.00 0.00 H HETATM 149 H48 UNL 1 9.367 -3.094 -3.666 1.00 0.00 H HETATM 150 H49 UNL 1 9.802 -4.514 -2.716 1.00 0.00 H HETATM 151 H50 UNL 1 7.721 -5.064 -1.993 1.00 0.00 H HETATM 152 H51 UNL 1 6.947 -3.583 -2.534 1.00 0.00 H HETATM 153 H52 UNL 1 9.043 -6.288 -4.254 1.00 0.00 H HETATM 154 H53 UNL 1 8.087 -6.231 -5.734 1.00 0.00 H HETATM 155 H54 UNL 1 7.537 -7.200 -4.279 1.00 0.00 H HETATM 156 H55 UNL 1 5.812 -3.610 -4.333 1.00 0.00 H HETATM 157 H56 UNL 1 6.139 -6.028 -6.282 1.00 0.00 H HETATM 158 H57 UNL 1 5.707 -4.337 -6.734 1.00 0.00 H HETATM 159 H58 UNL 1 4.078 -6.280 -5.040 1.00 0.00 H HETATM 160 H59 UNL 1 3.870 -5.848 -6.754 1.00 0.00 H HETATM 161 H60 UNL 1 3.911 -4.089 -3.329 1.00 0.00 H HETATM 162 H61 UNL 1 3.808 -2.523 -4.212 1.00 0.00 H HETATM 163 H62 UNL 1 2.312 -3.455 -3.761 1.00 0.00 H HETATM 164 H63 UNL 1 2.146 -4.419 -7.159 1.00 0.00 H HETATM 165 H64 UNL 1 2.031 -2.051 -5.115 1.00 0.00 H HETATM 166 H65 UNL 1 1.482 -2.022 -6.780 1.00 0.00 H HETATM 167 H66 UNL 1 -0.493 -3.340 -6.221 1.00 0.00 H HETATM 168 H67 UNL 1 0.105 -3.554 -4.510 1.00 0.00 H HETATM 169 H68 UNL 1 -0.512 -1.121 -7.157 1.00 0.00 H HETATM 170 H69 UNL 1 -1.705 -0.196 -6.223 1.00 0.00 H HETATM 171 H70 UNL 1 0.091 0.218 -6.133 1.00 0.00 H HETATM 172 H71 UNL 1 -0.691 -2.043 -3.086 1.00 0.00 H HETATM 173 H72 UNL 1 -1.777 0.614 -4.365 1.00 0.00 H HETATM 174 H73 UNL 1 -0.735 0.641 -2.926 1.00 0.00 H HETATM 175 H74 UNL 1 -3.386 -0.903 -3.199 1.00 0.00 H HETATM 176 H75 UNL 1 -2.383 -0.830 -1.732 1.00 0.00 H HETATM 177 H76 UNL 1 -3.126 2.228 -0.496 1.00 0.00 H HETATM 178 H77 UNL 1 -1.612 1.738 -1.262 1.00 0.00 H HETATM 179 H78 UNL 1 -2.648 3.068 -1.975 1.00 0.00 H HETATM 180 H79 UNL 1 -5.138 0.375 -3.096 1.00 0.00 H HETATM 181 H80 UNL 1 -5.869 2.903 -3.109 1.00 0.00 H HETATM 182 H81 UNL 1 -4.726 3.167 -1.737 1.00 0.00 H HETATM 183 H82 UNL 1 -7.098 2.977 -1.040 1.00 0.00 H HETATM 184 H83 UNL 1 -5.981 1.888 -0.204 1.00 0.00 H HETATM 185 H84 UNL 1 -9.247 1.292 -2.616 1.00 0.00 H HETATM 186 H85 UNL 1 -8.057 0.279 -3.584 1.00 0.00 H HETATM 187 H86 UNL 1 -7.816 2.017 -3.384 1.00 0.00 H HETATM 188 H87 UNL 1 -6.645 -0.160 -0.034 1.00 0.00 H HETATM 189 H88 UNL 1 -8.858 -1.584 -0.456 1.00 0.00 H HETATM 190 H89 UNL 1 -8.678 -1.094 -2.159 1.00 0.00 H HETATM 191 H90 UNL 1 -6.593 -2.415 -2.369 1.00 0.00 H HETATM 192 H91 UNL 1 -8.013 -3.339 -1.838 1.00 0.00 H HETATM 193 H92 UNL 1 -5.817 -5.120 -0.117 1.00 0.00 H HETATM 194 H93 UNL 1 -5.812 -4.538 -1.776 1.00 0.00 H HETATM 195 H94 UNL 1 -4.540 -3.902 -0.702 1.00 0.00 H HETATM 196 H95 UNL 1 -7.305 -1.906 1.133 1.00 0.00 H HETATM 197 H96 UNL 1 -5.010 -3.984 1.388 1.00 0.00 H HETATM 198 H97 UNL 1 -6.433 -3.906 2.497 1.00 0.00 H HETATM 199 H98 UNL 1 -4.553 -1.547 1.770 1.00 0.00 H HETATM 200 H99 UNL 1 -5.782 -1.517 3.023 1.00 0.00 H HETATM 201 HA0 UNL 1 -2.759 -4.183 3.958 1.00 0.00 H HETATM 202 HA1 UNL 1 -2.768 -3.755 2.236 1.00 0.00 H HETATM 203 HA2 UNL 1 -1.883 -2.732 3.451 1.00 0.00 H HETATM 204 HA3 UNL 1 -5.097 -1.660 5.116 1.00 0.00 H HETATM 205 HA4 UNL 1 -3.587 -3.253 6.612 1.00 0.00 H HETATM 206 HA5 UNL 1 -2.259 -2.869 5.457 1.00 0.00 H HETATM 207 HA6 UNL 1 -3.814 -0.905 7.206 1.00 0.00 H HETATM 208 HA7 UNL 1 -2.109 -1.470 7.395 1.00 0.00 H HETATM 209 HA8 UNL 1 -0.717 -1.313 5.103 1.00 0.00 H HETATM 210 HA9 UNL 1 -1.239 -0.059 3.953 1.00 0.00 H HETATM 211 HB0 UNL 1 -0.318 0.413 5.416 1.00 0.00 H HETATM 212 HB1 UNL 1 -4.001 1.027 6.263 1.00 0.00 H HETATM 213 HB2 UNL 1 -2.591 3.082 5.505 1.00 0.00 H HETATM 214 HB3 UNL 1 -1.583 2.004 4.545 1.00 0.00 H HETATM 215 HB4 UNL 1 -2.998 3.425 3.234 1.00 0.00 H HETATM 216 HB5 UNL 1 -3.186 1.706 2.835 1.00 0.00 H HETATM 217 HB6 UNL 1 -6.398 1.245 3.478 1.00 0.00 H HETATM 218 HB7 UNL 1 -6.100 1.567 5.250 1.00 0.00 H HETATM 219 HB8 UNL 1 -4.966 0.511 4.215 1.00 0.00 H HETATM 220 HB9 UNL 1 -6.651 3.628 3.750 1.00 0.00 H HETATM 221 HC0 UNL 1 -3.979 5.081 2.889 1.00 0.00 H HETATM 222 HC1 UNL 1 -5.330 5.854 3.725 1.00 0.00 H HETATM 223 HC2 UNL 1 -6.809 5.036 1.726 1.00 0.00 H HETATM 224 HC3 UNL 1 -5.246 4.453 1.000 1.00 0.00 H HETATM 225 HC4 UNL 1 -6.619 8.326 1.373 1.00 0.00 H HETATM 226 HC5 UNL 1 -6.347 7.371 2.827 1.00 0.00 H HETATM 227 HC6 UNL 1 -4.985 8.362 2.247 1.00 0.00 H HETATM 228 HC7 UNL 1 -4.431 5.874 -0.603 1.00 0.00 H HETATM 229 HC8 UNL 1 -5.103 8.298 -1.392 1.00 0.00 H HETATM 230 HC9 UNL 1 -5.022 8.846 0.272 1.00 0.00 H HETATM 231 HD0 UNL 1 -2.992 9.667 -0.777 1.00 0.00 H HETATM 232 HD1 UNL 1 -2.568 8.404 0.371 1.00 0.00 H HETATM 233 HD2 UNL 1 -2.899 6.782 -3.439 1.00 0.00 H HETATM 234 HD3 UNL 1 -1.927 8.278 -3.743 1.00 0.00 H HETATM 235 HD4 UNL 1 -3.627 8.385 -3.261 1.00 0.00 H HETATM 236 HD5 UNL 1 -0.833 7.260 -0.288 1.00 0.00 H HETATM 237 HD6 UNL 1 -0.222 5.461 -2.079 1.00 0.00 H HETATM 238 HD7 UNL 1 -0.895 6.563 -3.279 1.00 0.00 H HETATM 239 HD8 UNL 1 1.517 6.847 -3.338 1.00 0.00 H HETATM 240 HD9 UNL 1 0.783 8.334 -2.757 1.00 0.00 H HETATM 241 HE0 UNL 1 4.000 7.675 -1.051 1.00 0.00 H HETATM 242 HE1 UNL 1 3.249 8.326 -2.513 1.00 0.00 H HETATM 243 HE2 UNL 1 2.953 9.127 -0.914 1.00 0.00 H HETATM 244 HE3 UNL 1 0.939 5.900 -0.079 1.00 0.00 H HETATM 245 HE4 UNL 1 2.152 6.855 1.857 1.00 0.00 H HETATM 246 HE5 UNL 1 3.450 7.527 0.882 1.00 0.00 H HETATM 247 HE6 UNL 1 4.185 5.224 0.165 1.00 0.00 H HETATM 248 HE7 UNL 1 2.952 4.561 1.252 1.00 0.00 H HETATM 249 HE8 UNL 1 5.256 3.813 3.353 1.00 0.00 H HETATM 250 HE9 UNL 1 5.637 3.834 1.555 1.00 0.00 H HETATM 251 HF0 UNL 1 6.502 4.948 2.602 1.00 0.00 H HETATM 252 HF1 UNL 1 3.817 7.380 2.896 1.00 0.00 H HETATM 253 HF2 UNL 1 5.953 7.726 4.069 1.00 0.00 H HETATM 254 HF3 UNL 1 6.226 5.994 4.299 1.00 0.00 H HETATM 255 HF4 UNL 1 4.178 7.930 5.591 1.00 0.00 H HETATM 256 HF5 UNL 1 5.594 7.195 6.329 1.00 0.00 H HETATM 257 HF6 UNL 1 4.485 4.937 6.414 1.00 0.00 H HETATM 258 HF7 UNL 1 3.491 5.560 8.318 1.00 0.00 H HETATM 259 HF8 UNL 1 2.392 6.784 7.458 1.00 0.00 H HETATM 260 HF9 UNL 1 4.055 7.222 7.875 1.00 0.00 H HETATM 261 HG0 UNL 1 2.013 6.434 5.280 1.00 0.00 H HETATM 262 HG1 UNL 1 2.865 5.167 4.394 1.00 0.00 H HETATM 263 HG2 UNL 1 1.664 4.894 7.166 1.00 0.00 H HETATM 264 HG3 UNL 1 2.529 3.548 6.247 1.00 0.00 H HETATM 265 HG4 UNL 1 0.023 4.740 5.623 1.00 0.00 H CONECT 1 2 102 103 104 CONECT 2 3 4 4 CONECT 3 105 106 107 CONECT 4 5 108 CONECT 5 6 109 110 CONECT 6 7 111 112 CONECT 7 8 9 9 CONECT 8 113 114 115 CONECT 9 10 116 CONECT 10 11 117 118 CONECT 11 12 119 120 CONECT 12 13 14 14 CONECT 13 121 122 123 CONECT 14 15 124 CONECT 15 16 125 126 CONECT 16 17 127 128 CONECT 17 18 19 19 CONECT 18 129 130 131 CONECT 19 20 132 CONECT 20 21 133 134 CONECT 21 22 135 136 CONECT 22 23 24 24 CONECT 23 137 138 139 CONECT 24 25 140 CONECT 25 26 141 142 CONECT 26 27 143 144 CONECT 27 28 29 29 CONECT 28 145 146 147 CONECT 29 30 148 CONECT 30 31 149 150 CONECT 31 32 151 152 CONECT 32 33 34 34 CONECT 33 153 154 155 CONECT 34 35 156 CONECT 35 36 157 158 CONECT 36 37 159 160 CONECT 37 38 39 39 CONECT 38 161 162 163 CONECT 39 40 164 CONECT 40 41 165 166 CONECT 41 42 167 168 CONECT 42 43 44 44 CONECT 43 169 170 171 CONECT 44 45 172 CONECT 45 46 173 174 CONECT 46 47 175 176 CONECT 47 48 49 49 CONECT 48 177 178 179 CONECT 49 50 180 CONECT 50 51 181 182 CONECT 51 52 183 184 CONECT 52 53 54 54 CONECT 53 185 186 187 CONECT 54 55 188 CONECT 55 56 189 190 CONECT 56 57 191 192 CONECT 57 58 59 59 CONECT 58 193 194 195 CONECT 59 60 196 CONECT 60 61 197 198 CONECT 61 62 199 200 CONECT 62 63 64 64 CONECT 63 201 202 203 CONECT 64 65 204 CONECT 65 66 205 206 CONECT 66 67 207 208 CONECT 67 68 69 69 CONECT 68 209 210 211 CONECT 69 70 212 CONECT 70 71 213 214 CONECT 71 72 215 216 CONECT 72 73 74 74 CONECT 73 217 218 219 CONECT 74 75 220 CONECT 75 76 221 222 CONECT 76 77 223 224 CONECT 77 78 79 79 CONECT 78 225 226 227 CONECT 79 80 228 CONECT 80 81 229 230 CONECT 81 82 231 232 CONECT 82 83 84 84 CONECT 83 233 234 235 CONECT 84 85 236 CONECT 85 86 237 238 CONECT 86 87 239 240 CONECT 87 88 89 89 CONECT 88 241 242 243 CONECT 89 90 244 CONECT 90 91 245 246 CONECT 91 92 247 248 CONECT 92 93 94 94 CONECT 93 249 250 251 CONECT 94 95 252 CONECT 95 96 253 254 CONECT 96 97 255 256 CONECT 97 98 99 257 CONECT 98 258 259 260 CONECT 99 100 261 262 CONECT 100 101 263 264 CONECT 101 265 END SMILES for #<Metabolite:0x0000564aef83f6b8>CC(CCO)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C INCHI for #<Metabolite:0x0000564aef83f6b8>InChI=1S/C100H164O/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-101/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100-101H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3/b82-43+,83-45+,84-47+,85-49+,86-51-,87-53+,88-55+,89-57+,90-59+,91-61+,92-63+,93-65+,94-67+,95-69-,96-71+,97-73+,98-75+,99-77+ 3D Structure for #<Metabolite:0x0000564aef83f6b8> | 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| Synonyms |
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| Molecular Formula | C100H164O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1382.3716 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1381.27821987 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (6E,10E,14E,18E,22Z,26E,30E,34E,38E,42E,46E,50E,54E,58Z,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-ol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | dolichol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 2067-66-5 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCO)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C100H164O/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-101/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100-101H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3/b82-43+,83-45+,84-47+,85-49+,86-51-,87-53+,88-55+,89-57+,90-59+,91-61+,92-63+,93-65+,94-67+,95-69-,96-71+,97-73+,98-75+,99-77+ | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KEVPZUBEAUSPNJ-OYHKHEHLSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Polyprenols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polyprenols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations |
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| Tissue Locations |
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| Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0005176 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB023633 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4938490 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C00381 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | 6407 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 6433320 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 16091 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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