Showing metabocard for Capsicoside E (HMDB0031443)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:43:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:52:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0031443 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Capsicoside E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Capsicoside E belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a small amount of articles have been published on Capsicoside E. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0031443 (Capsicoside E)
Mrv0541 03131301422D
105115 0 0 0 0 999 V2000
-3.7420 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4564 -0.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4564 -1.0313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7420 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0275 -1.0313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0275 -0.2062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3130 0.2063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3130 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 -0.2062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5986 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 1.4438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8841 1.0313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8841 0.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5448 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 1.0313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1697 2.2688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2592 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9737 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6882 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2606 3.5063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-13.8025 4.0283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.1697 0.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 15 1 0 0 0 0
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11 12 1 0 0 0 0
11 14 1 0 0 0 0
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15 16 1 0 0 0 0
17 16 1 0 0 0 0
14 15 1 0 0 0 0
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3 99 1 1 0 0 0
26 31 1 0 0 0 0
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10102 1 1 0 0 0
15103 1 6 0 0 0
13104 1 6 0 0 0
17105 1 6 0 0 0
M END
3D MOL for HMDB0031443 (Capsicoside E)HMDB0031443
RDKit 3D
Capsicoside E
205215 0 0 0 0 0 0 0 0999 V2000
12.5434 1.5456 -2.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3409 0.6863 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8954 -0.6880 -1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1755 -1.0375 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8810 -0.2860 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9340 1.0474 0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5705 1.7051 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1159 -0.5743 -1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8556 -0.0766 -0.8758 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7354 -1.0532 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6821 -0.6013 -0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4116 -1.3631 -0.3032 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7869 -1.6308 -1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4350 -2.3321 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5919 -1.2878 -0.7335 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1303 -1.5573 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4225 -0.2165 -0.5286 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8331 -0.2533 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 0.2251 -0.8410 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3239 1.4154 -0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9866 2.0228 -1.3143 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1029 3.4949 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 4.0856 -2.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2093 1.2592 -1.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4279 1.9356 -1.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2640 1.8726 -2.4988 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4617 3.1815 -2.9703 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2736 0.7724 0.2121 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.5481 0.1309 1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3893 -0.7228 0.9663 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3881 -2.1279 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7074 -0.1384 0.6606 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9197 -0.9778 0.9667 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3705 -1.0404 2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6591 1.1794 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1268 1.2489 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3839 0.1365 0.7948 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8375 0.1363 2.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4661 -0.5763 3.0196 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7199 -0.5700 4.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4509 -1.1178 4.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9001 -0.2366 3.2833 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6464 -1.4000 3.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4702 0.5269 2.1227 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3468 1.8899 2.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9171 -0.0764 0.8697 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.8594 2.5516 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
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98204 1 6
99205 1 0
M END
3D SDF for HMDB0031443 (Capsicoside E)
Mrv0541 03131301422D
105115 0 0 0 0 999 V2000
-3.7420 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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89 96 1 1 0 0 0
90 97 1 1 0 0 0
91 98 1 6 0 0 0
92 99 1 1 0 0 0
5100 1 6 0 0 0
7101 1 6 0 0 0
10102 1 1 0 0 0
15103 1 6 0 0 0
13104 1 6 0 0 0
17105 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0031443
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2
> <INCHI_IDENTIFIER>
InChI=1S/C64H106O35/c1-22(21-87-56-47(81)43(77)38(72)31(15-65)89-56)8-11-64(86-5)23(2)37-30(99-64)13-27-25-7-6-24-12-29(28(71)14-63(24,4)26(25)9-10-62(27,37)3)88-57-50(84)46(80)52(36(20-70)94-57)95-61-55(54(42(76)35(19-69)93-61)97-59-49(83)45(79)40(74)33(17-67)91-59)98-60-51(85)53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58/h23-61,65-85H,1,6-21H2,2-5H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,64?/m0/s1
> <INCHI_KEY>
PRHKAXKZWQKOLN-FFYBEAOXSA-N
> <FORMULA>
C64H106O35
> <MOLECULAR_WEIGHT>
1435.5054
> <EXACT_MASS>
1434.651465162
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
149.1208132147822
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-{[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.58
> <JCHEM_LOGP>
-7.155301695333334
> <ALOGPS_LOGS>
-1.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.00724773554619
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.611856023593868
> <JCHEM_PKA_STRONGEST_BASIC>
-3.67862163453586
> <JCHEM_POLAR_SURFACE_AREA>
554.0500000000003
> <JCHEM_REFRACTIVITY>
323.21899999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.09e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-{[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0031443 (Capsicoside E)HMDB0031443
RDKit 3D
Capsicoside E
205215 0 0 0 0 0 0 0 0999 V2000
12.5434 1.5456 -2.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3409 0.6863 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8954 -0.6880 -1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1755 -1.0375 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8810 -0.2860 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9340 1.0474 0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5705 1.7051 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1159 -0.5743 -1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8556 -0.0766 -0.8758 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7354 -1.0532 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6821 -0.6013 -0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4116 -1.3631 -0.3032 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7869 -1.6308 -1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4350 -2.3321 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5919 -1.2878 -0.7335 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1303 -1.5573 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4225 -0.2165 -0.5286 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8331 -0.2533 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 0.2251 -0.8410 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3239 1.4154 -0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9866 2.0228 -1.3143 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1029 3.4949 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 4.0856 -2.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2093 1.2592 -1.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4279 1.9356 -1.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2640 1.8726 -2.4988 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4617 3.1815 -2.9703 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9980 3.1468 -4.2592 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9930 4.3007 -4.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4013 5.5380 -4.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5756 1.8421 -4.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6359 1.0493 -5.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3314 1.1125 -3.5318 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6614 1.5644 -3.5920 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5651 0.6523 -4.0600 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0186 1.0360 -5.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4685 -0.1168 -5.9997 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8474 0.2757 -7.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3025 -0.8105 -8.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6674 -0.7053 -5.3090 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8221 -2.0190 -5.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5004 -0.7992 -3.8117 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7658 -0.9376 -3.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8007 0.4482 -3.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6018 0.2738 -1.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6607 1.3532 -2.2242 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5691 0.2683 -1.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1536 0.4974 -0.1378 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1372 0.8635 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7558 1.7009 1.7380 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8796 1.9312 2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4646 2.7534 3.8793 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1697 1.3730 2.0508 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1089 2.2364 1.4803 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5802 -0.0508 1.7500 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3515 -0.8332 2.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5471 -1.3458 3.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6786 -0.8289 4.6614 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6078 -1.5141 5.4108 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9305 -0.6983 6.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7821 -0.4890 7.4137 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9076 -2.7793 5.9144 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8018 -3.6702 6.4594 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1097 -3.3768 4.7740 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7523 -3.1992 4.9017 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5508 -2.8348 3.4377 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8370 -3.3684 3.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8797 -0.6012 0.5188 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6886 -1.3792 -0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2468 0.0160 -0.7569 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1914 0.3010 0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 -0.7303 -1.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9817 -1.0352 -2.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2736 0.7724 0.2121 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8964 1.6940 -0.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2264 0.1666 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 -0.9309 0.6574 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1084 -2.1521 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5004 -0.4674 0.5214 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1015 -0.2144 1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5481 0.1309 1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3893 -0.7228 0.9663 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3881 -2.1279 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7074 -0.1384 0.6606 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9197 -0.9778 0.9667 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3705 -1.0404 2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6591 1.1794 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1268 1.2489 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3839 0.1365 0.7948 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8375 0.1363 2.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4661 -0.5763 3.0196 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7199 -0.5700 4.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4509 -1.1178 4.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9001 -0.2366 3.2833 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6464 -1.4000 3.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4702 0.5269 2.1227 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3468 1.8899 2.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9171 -0.0764 0.8697 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1186 -1.4482 0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8594 2.5516 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6019 1.2083 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2062 -0.9149 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7125 -1.4336 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7464 -0.9407 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8874 -2.1314 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4649 2.8116 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6500 1.5441 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0379 1.6506 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6655 0.9279 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5118 -0.9122 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0724 -2.0951 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4439 0.4608 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5378 -2.3606 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 -2.3729 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5628 -0.7012 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6403 -3.1600 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9967 -2.7659 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7740 -0.3401 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8469 -2.2798 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8110 -1.9747 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3055 0.2228 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3351 0.5117 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2815 1.8840 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0432 3.8908 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 3.7908 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2734 3.7262 -3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2172 0.8792 -2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7854 1.2412 -3.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1585 3.3733 -4.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4182 4.2819 -5.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8698 4.1589 -3.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5836 5.5318 -3.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3660 2.0526 -5.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7023 1.1331 -6.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2335 0.0466 -3.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0537 -0.3119 -4.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6199 -0.8368 -6.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7017 1.0053 -7.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0345 0.8344 -7.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6403 -0.5444 -9.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5663 -0.1272 -5.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2321 -2.6527 -5.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8471 -1.6685 -3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2386 -0.0904 -3.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4697 1.3252 -3.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2453 0.7974 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2103 2.1405 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7351 1.4345 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7802 2.7110 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5821 0.9448 3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9199 2.4419 2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7911 2.2064 4.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2999 1.5104 3.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7901 1.7249 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6627 -0.0503 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4299 -1.0315 2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5424 -1.7284 4.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3565 0.2921 6.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6689 -1.2032 7.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7616 0.4308 7.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1756 -2.4981 6.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3280 -3.2156 7.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3358 -4.4660 4.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5782 -2.9234 5.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8958 -3.2380 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8157 -4.3423 3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0792 -1.3227 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3955 -1.4125 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0375 -0.6400 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1310 -0.5783 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8969 -1.6424 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0963 -2.0109 -2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5714 1.4082 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3343 2.3455 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 1.0291 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6849 -0.2776 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3745 -2.9074 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9075 -1.7778 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0933 -2.6641 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4921 0.5225 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8550 -1.0610 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5745 0.6598 2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9374 0.0852 2.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6229 1.1762 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4440 -2.8988 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4330 -2.3230 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1770 -2.3602 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7685 0.8769 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7333 -1.9872 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3853 -0.6283 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5003 -2.1288 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6042 -0.6582 3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4416 0.5395 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8010 2.2366 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0496 -0.7551 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4457 -1.6569 2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7234 0.4341 4.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3190 -1.2292 5.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2787 -1.6784 5.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9673 0.3668 4.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5681 -1.2635 3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5744 0.2989 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0990 2.2891 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3274 0.3110 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3739 -1.9438 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
5 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 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
22 23 1 0
21 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
37 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
33 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
50 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
55 68 1 0
68 69 1 0
24 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
17 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
77 78 1 1
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 1
82 84 1 0
84 85 1 0
85 86 1 0
2 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
91 94 1 0
94 95 1 0
94 96 1 0
96 97 1 0
96 98 1 0
98 99 1 0
85 5 1 0
98 89 1 0
84 9 1 0
82 11 1 0
79 12 1 0
77 15 1 0
72 19 1 0
46 26 1 0
68 48 1 0
44 35 1 0
66 57 1 0
1100 1 0
1101 1 0
3102 1 0
3103 1 0
4104 1 0
4105 1 0
7106 1 0
7107 1 0
7108 1 0
9109 1 6
10110 1 0
10111 1 0
11112 1 6
12113 1 1
13114 1 0
13115 1 0
14116 1 0
14117 1 0
15118 1 6
16119 1 0
16120 1 0
17121 1 6
19122 1 6
21123 1 6
22124 1 0
22125 1 0
23126 1 0
24127 1 6
26128 1 6
28129 1 6
29130 1 0
29131 1 0
30132 1 0
31133 1 6
32134 1 0
33135 1 6
35136 1 6
37137 1 6
38138 1 0
38139 1 0
39140 1 0
40141 1 1
41142 1 0
42143 1 6
43144 1 0
44145 1 1
45146 1 0
46147 1 1
48148 1 6
50149 1 6
51150 1 0
51151 1 0
52152 1 0
53153 1 1
54154 1 0
55155 1 6
57156 1 6
59157 1 6
60158 1 0
60159 1 0
61160 1 0
62161 1 1
63162 1 0
64163 1 6
65164 1 0
66165 1 6
67166 1 0
68167 1 1
69168 1 0
70169 1 1
71170 1 0
72171 1 1
73172 1 0
74173 1 1
75174 1 0
76175 1 0
76176 1 0
78177 1 0
78178 1 0
78179 1 0
79180 1 6
80181 1 0
80182 1 0
81183 1 0
81184 1 0
83185 1 0
83186 1 0
83187 1 0
84188 1 1
85189 1 6
86190 1 0
86191 1 0
86192 1 0
87193 1 0
87194 1 0
89195 1 6
91196 1 6
92197 1 0
92198 1 0
93199 1 0
94200 1 1
95201 1 0
96202 1 6
97203 1 0
98204 1 6
99205 1 0
M END
PDB for HMDB0031443 (Capsicoside E)HEADER PROTEIN 13-MAR-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-MAR-13 0 HETATM 1 C UNK 0 -6.985 0.385 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.319 -0.385 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.319 -1.925 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.985 -2.695 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.651 -1.925 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.651 -0.385 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.318 0.385 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.318 -2.695 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.984 -1.925 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.984 -0.385 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.984 2.695 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.318 1.925 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.317 2.695 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.650 1.925 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.650 0.385 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.017 0.385 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.017 1.925 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.317 4.235 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 2.351 2.695 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 2.351 4.235 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 3.684 5.005 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.018 4.235 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.352 5.005 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 7.685 4.235 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.352 6.545 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 2.351 5.775 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.406 5.324 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.650 3.465 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.651 1.155 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -9.652 0.385 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 1.017 6.545 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 11.686 6.545 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 10.353 7.315 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 9.019 6.545 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 9.019 5.005 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 10.353 4.235 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 11.686 5.005 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 7.685 7.315 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 10.353 8.855 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 13.020 7.315 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 13.020 4.235 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 10.353 2.695 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 11.686 1.925 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -25.765 7.519 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -27.098 6.749 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -27.098 5.209 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -25.765 4.439 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -24.431 5.209 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -24.431 6.749 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -25.765 9.059 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -24.431 9.829 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -28.432 7.519 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -28.432 4.439 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -25.765 2.899 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -23.097 4.439 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -20.430 7.519 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -21.764 6.749 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -21.764 5.209 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -20.430 4.439 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -19.096 5.209 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -19.096 6.749 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -20.430 9.059 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -19.096 9.829 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -23.097 7.519 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -20.430 2.899 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -17.789 -2.628 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -19.122 -1.858 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -19.122 -0.318 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -17.789 0.452 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -16.455 -0.318 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -16.455 -1.858 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -17.789 -4.168 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -16.455 -4.938 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -20.456 -2.628 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -20.456 0.452 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -17.763 4.439 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -23.123 -2.628 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -24.457 -1.858 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -24.457 -0.318 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -23.123 0.452 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -21.790 -0.318 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -21.790 -1.858 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -23.123 -4.168 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -21.790 -4.938 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -25.791 -2.628 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -25.791 0.452 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -23.123 1.992 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -12.454 0.452 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -13.788 -0.318 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -13.788 -1.858 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -12.454 -2.628 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -11.120 -1.858 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 -11.120 -0.318 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 -12.454 1.992 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 -11.120 2.762 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -15.121 0.452 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -15.121 -2.628 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -12.454 -4.168 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -9.787 -2.628 0.000 0.00 0.00 O+0 HETATM 100 H UNK 0 -5.651 -3.465 0.000 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.318 -1.155 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.984 1.155 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.650 -1.155 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.317 1.155 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 1.017 3.465 0.000 0.00 0.00 H+0 CONECT 1 2 6 CONECT 2 1 3 30 CONECT 3 2 4 99 CONECT 4 3 5 CONECT 5 4 6 8 100 CONECT 6 1 7 5 29 CONECT 7 6 10 12 101 CONECT 8 5 9 CONECT 9 8 10 CONECT 10 9 15 7 102 CONECT 11 12 14 CONECT 12 7 11 CONECT 13 14 17 18 104 CONECT 14 11 13 15 28 CONECT 15 10 16 14 103 CONECT 16 15 17 CONECT 17 16 19 13 105 CONECT 18 13 20 27 CONECT 19 17 20 CONECT 20 18 19 21 26 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 38 CONECT 26 20 31 CONECT 27 18 CONECT 28 14 CONECT 29 6 CONECT 30 2 CONECT 31 26 CONECT 32 33 37 40 CONECT 33 32 34 39 CONECT 34 33 35 38 CONECT 35 34 36 CONECT 36 35 37 42 CONECT 37 32 36 41 CONECT 38 25 34 CONECT 39 33 CONECT 40 32 CONECT 41 37 CONECT 42 36 43 CONECT 43 42 CONECT 44 45 49 50 CONECT 45 44 46 52 CONECT 46 45 47 53 CONECT 47 46 48 54 CONECT 48 47 49 55 CONECT 49 48 44 CONECT 50 44 51 CONECT 51 50 CONECT 52 45 CONECT 53 46 CONECT 54 47 CONECT 55 48 58 CONECT 56 57 61 62 CONECT 57 56 58 64 CONECT 58 55 57 59 CONECT 59 58 60 65 CONECT 60 59 61 76 CONECT 61 60 56 CONECT 62 56 63 CONECT 63 62 CONECT 64 57 CONECT 65 59 CONECT 66 67 71 72 CONECT 67 66 68 74 CONECT 68 67 69 75 CONECT 69 68 70 76 CONECT 70 69 71 96 CONECT 71 70 66 CONECT 72 66 73 CONECT 73 72 CONECT 74 67 CONECT 75 68 81 CONECT 76 60 69 CONECT 77 78 82 83 CONECT 78 77 79 85 CONECT 79 78 80 86 CONECT 80 79 81 87 CONECT 81 75 80 82 CONECT 82 81 77 CONECT 83 77 84 CONECT 84 83 CONECT 85 78 CONECT 86 79 CONECT 87 80 CONECT 88 89 93 94 CONECT 89 88 90 96 CONECT 90 89 91 97 CONECT 91 90 92 98 CONECT 92 91 93 99 CONECT 93 92 88 CONECT 94 88 95 CONECT 95 94 CONECT 96 70 89 CONECT 97 90 CONECT 98 91 CONECT 99 3 92 CONECT 100 5 CONECT 101 7 CONECT 102 10 CONECT 103 15 CONECT 104 13 CONECT 105 17 MASTER 0 0 0 0 0 0 0 0 105 0 230 0 END 3D PDB for HMDB0031443 (Capsicoside E)COMPND HMDB0031443 HETATM 1 C1 UNL 1 12.543 1.546 -2.239 1.00 0.00 C HETATM 2 C2 UNL 1 13.341 0.686 -1.592 1.00 0.00 C HETATM 3 C3 UNL 1 12.895 -0.688 -1.409 1.00 0.00 C HETATM 4 C4 UNL 1 12.176 -1.038 -0.166 1.00 0.00 C HETATM 5 C5 UNL 1 10.881 -0.286 0.005 1.00 0.00 C HETATM 6 O1 UNL 1 10.934 1.047 0.057 1.00 0.00 O HETATM 7 C6 UNL 1 11.571 1.705 1.047 1.00 0.00 C HETATM 8 O2 UNL 1 10.116 -0.574 -1.176 1.00 0.00 O HETATM 9 C7 UNL 1 8.856 -0.077 -0.876 1.00 0.00 C HETATM 10 C8 UNL 1 7.735 -1.053 -1.315 1.00 0.00 C HETATM 11 C9 UNL 1 6.682 -0.601 -0.393 1.00 0.00 C HETATM 12 C10 UNL 1 5.412 -1.363 -0.303 1.00 0.00 C HETATM 13 C11 UNL 1 4.787 -1.631 -1.636 1.00 0.00 C HETATM 14 C12 UNL 1 3.435 -2.332 -1.355 1.00 0.00 C HETATM 15 C13 UNL 1 2.592 -1.288 -0.733 1.00 0.00 C HETATM 16 C14 UNL 1 1.130 -1.557 -0.665 1.00 0.00 C HETATM 17 C15 UNL 1 0.422 -0.216 -0.529 1.00 0.00 C HETATM 18 O3 UNL 1 -0.833 -0.253 0.000 1.00 0.00 O HETATM 19 C16 UNL 1 -1.794 0.225 -0.841 1.00 0.00 C HETATM 20 O4 UNL 1 -2.324 1.415 -0.237 1.00 0.00 O HETATM 21 C17 UNL 1 -2.987 2.023 -1.314 1.00 0.00 C HETATM 22 C18 UNL 1 -3.103 3.495 -1.136 1.00 0.00 C HETATM 23 O5 UNL 1 -3.706 4.086 -2.207 1.00 0.00 O HETATM 24 C19 UNL 1 -4.209 1.259 -1.641 1.00 0.00 C HETATM 25 O6 UNL 1 -5.428 1.936 -1.400 1.00 0.00 O HETATM 26 C20 UNL 1 -6.264 1.873 -2.499 1.00 0.00 C HETATM 27 O7 UNL 1 -6.462 3.181 -2.970 1.00 0.00 O HETATM 28 C21 UNL 1 -6.998 3.147 -4.259 1.00 0.00 C HETATM 29 C22 UNL 1 -7.993 4.301 -4.447 1.00 0.00 C HETATM 30 O8 UNL 1 -7.401 5.538 -4.274 1.00 0.00 O HETATM 31 C23 UNL 1 -7.576 1.842 -4.656 1.00 0.00 C HETATM 32 O9 UNL 1 -6.636 1.049 -5.280 1.00 0.00 O HETATM 33 C24 UNL 1 -8.331 1.112 -3.532 1.00 0.00 C HETATM 34 O10 UNL 1 -9.661 1.564 -3.592 1.00 0.00 O HETATM 35 C25 UNL 1 -10.565 0.652 -4.060 1.00 0.00 C HETATM 36 O11 UNL 1 -11.019 1.036 -5.360 1.00 0.00 O HETATM 37 C26 UNL 1 -11.468 -0.117 -6.000 1.00 0.00 C HETATM 38 C27 UNL 1 -11.847 0.276 -7.417 1.00 0.00 C HETATM 39 O12 UNL 1 -12.303 -0.811 -8.121 1.00 0.00 O HETATM 40 C28 UNL 1 -12.667 -0.705 -5.309 1.00 0.00 C HETATM 41 O13 UNL 1 -12.822 -2.019 -5.773 1.00 0.00 O HETATM 42 C29 UNL 1 -12.500 -0.799 -3.812 1.00 0.00 C HETATM 43 O14 UNL 1 -13.766 -0.938 -3.238 1.00 0.00 O HETATM 44 C30 UNL 1 -11.801 0.448 -3.265 1.00 0.00 C HETATM 45 O15 UNL 1 -11.602 0.274 -1.907 1.00 0.00 O HETATM 46 C31 UNL 1 -7.661 1.353 -2.224 1.00 0.00 C HETATM 47 O16 UNL 1 -7.569 0.268 -1.356 1.00 0.00 O HETATM 48 C32 UNL 1 -8.154 0.497 -0.138 1.00 0.00 C HETATM 49 O17 UNL 1 -7.137 0.864 0.815 1.00 0.00 O HETATM 50 C33 UNL 1 -7.756 1.701 1.738 1.00 0.00 C HETATM 51 C34 UNL 1 -6.880 1.931 2.952 1.00 0.00 C HETATM 52 O18 UNL 1 -7.465 2.753 3.879 1.00 0.00 O HETATM 53 C35 UNL 1 -9.170 1.373 2.051 1.00 0.00 C HETATM 54 O19 UNL 1 -10.109 2.236 1.480 1.00 0.00 O HETATM 55 C36 UNL 1 -9.580 -0.051 1.750 1.00 0.00 C HETATM 56 O20 UNL 1 -9.351 -0.833 2.867 1.00 0.00 O HETATM 57 C37 UNL 1 -10.547 -1.346 3.354 1.00 0.00 C HETATM 58 O21 UNL 1 -10.679 -0.829 4.661 1.00 0.00 O HETATM 59 C38 UNL 1 -11.608 -1.514 5.411 1.00 0.00 C HETATM 60 C39 UNL 1 -11.931 -0.698 6.642 1.00 0.00 C HETATM 61 O22 UNL 1 -10.782 -0.489 7.414 1.00 0.00 O HETATM 62 C40 UNL 1 -10.908 -2.779 5.914 1.00 0.00 C HETATM 63 O23 UNL 1 -11.802 -3.670 6.459 1.00 0.00 O HETATM 64 C41 UNL 1 -10.110 -3.377 4.774 1.00 0.00 C HETATM 65 O24 UNL 1 -8.752 -3.199 4.902 1.00 0.00 O HETATM 66 C42 UNL 1 -10.551 -2.835 3.438 1.00 0.00 C HETATM 67 O25 UNL 1 -11.837 -3.368 3.202 1.00 0.00 O HETATM 68 C43 UNL 1 -8.880 -0.601 0.519 1.00 0.00 C HETATM 69 O26 UNL 1 -9.689 -1.379 -0.283 1.00 0.00 O HETATM 70 C44 UNL 1 -4.247 0.016 -0.757 1.00 0.00 C HETATM 71 O27 UNL 1 -4.191 0.301 0.589 1.00 0.00 O HETATM 72 C45 UNL 1 -2.919 -0.730 -1.080 1.00 0.00 C HETATM 73 O28 UNL 1 -2.982 -1.035 -2.427 1.00 0.00 O HETATM 74 C46 UNL 1 1.274 0.772 0.212 1.00 0.00 C HETATM 75 O29 UNL 1 1.896 1.694 -0.633 1.00 0.00 O HETATM 76 C47 UNL 1 2.226 0.167 1.193 1.00 0.00 C HETATM 77 C48 UNL 1 3.103 -0.931 0.657 1.00 0.00 C HETATM 78 C49 UNL 1 3.108 -2.152 1.557 1.00 0.00 C HETATM 79 C50 UNL 1 4.500 -0.467 0.521 1.00 0.00 C HETATM 80 C51 UNL 1 5.102 -0.214 1.885 1.00 0.00 C HETATM 81 C52 UNL 1 6.548 0.131 1.889 1.00 0.00 C HETATM 82 C53 UNL 1 7.389 -0.723 0.966 1.00 0.00 C HETATM 83 C54 UNL 1 7.388 -2.128 1.435 1.00 0.00 C HETATM 84 C55 UNL 1 8.707 -0.138 0.661 1.00 0.00 C HETATM 85 C56 UNL 1 9.920 -0.978 0.967 1.00 0.00 C HETATM 86 C57 UNL 1 10.371 -1.040 2.354 1.00 0.00 C HETATM 87 C58 UNL 1 14.659 1.179 -1.201 1.00 0.00 C HETATM 88 O30 UNL 1 15.127 1.249 0.027 1.00 0.00 O HETATM 89 C59 UNL 1 15.384 0.137 0.795 1.00 0.00 C HETATM 90 O31 UNL 1 14.837 0.136 2.042 1.00 0.00 O HETATM 91 C60 UNL 1 15.466 -0.576 3.020 1.00 0.00 C HETATM 92 C61 UNL 1 14.720 -0.570 4.337 1.00 0.00 C HETATM 93 O32 UNL 1 13.451 -1.118 4.257 1.00 0.00 O HETATM 94 C62 UNL 1 16.900 -0.237 3.283 1.00 0.00 C HETATM 95 O33 UNL 1 17.646 -1.400 3.493 1.00 0.00 O HETATM 96 C63 UNL 1 17.470 0.527 2.123 1.00 0.00 C HETATM 97 O34 UNL 1 17.347 1.890 2.220 1.00 0.00 O HETATM 98 C64 UNL 1 16.917 -0.076 0.870 1.00 0.00 C HETATM 99 O35 UNL 1 17.119 -1.448 0.921 1.00 0.00 O HETATM 100 H1 UNL 1 12.859 2.552 -2.377 1.00 0.00 H HETATM 101 H2 UNL 1 11.602 1.208 -2.605 1.00 0.00 H HETATM 102 H3 UNL 1 12.206 -0.915 -2.291 1.00 0.00 H HETATM 103 H4 UNL 1 13.713 -1.434 -1.559 1.00 0.00 H HETATM 104 H5 UNL 1 12.746 -0.941 0.755 1.00 0.00 H HETATM 105 H6 UNL 1 11.887 -2.131 -0.228 1.00 0.00 H HETATM 106 H7 UNL 1 11.465 2.812 0.812 1.00 0.00 H HETATM 107 H8 UNL 1 12.650 1.544 1.163 1.00 0.00 H HETATM 108 H9 UNL 1 11.038 1.651 2.046 1.00 0.00 H HETATM 109 H10 UNL 1 8.665 0.928 -1.257 1.00 0.00 H HETATM 110 H11 UNL 1 7.512 -0.912 -2.388 1.00 0.00 H HETATM 111 H12 UNL 1 8.072 -2.095 -1.172 1.00 0.00 H HETATM 112 H13 UNL 1 6.444 0.461 -0.608 1.00 0.00 H HETATM 113 H14 UNL 1 5.538 -2.361 0.176 1.00 0.00 H HETATM 114 H15 UNL 1 5.366 -2.373 -2.220 1.00 0.00 H HETATM 115 H16 UNL 1 4.563 -0.701 -2.205 1.00 0.00 H HETATM 116 H17 UNL 1 3.640 -3.160 -0.639 1.00 0.00 H HETATM 117 H18 UNL 1 2.997 -2.766 -2.247 1.00 0.00 H HETATM 118 H19 UNL 1 2.774 -0.340 -1.332 1.00 0.00 H HETATM 119 H20 UNL 1 0.847 -2.280 0.098 1.00 0.00 H HETATM 120 H21 UNL 1 0.811 -1.975 -1.645 1.00 0.00 H HETATM 121 H22 UNL 1 0.306 0.223 -1.573 1.00 0.00 H HETATM 122 H23 UNL 1 -1.335 0.512 -1.820 1.00 0.00 H HETATM 123 H24 UNL 1 -2.282 1.884 -2.198 1.00 0.00 H HETATM 124 H25 UNL 1 -2.043 3.891 -1.109 1.00 0.00 H HETATM 125 H26 UNL 1 -3.523 3.791 -0.153 1.00 0.00 H HETATM 126 H27 UNL 1 -3.273 3.726 -3.025 1.00 0.00 H HETATM 127 H28 UNL 1 -4.217 0.879 -2.703 1.00 0.00 H HETATM 128 H29 UNL 1 -5.785 1.241 -3.240 1.00 0.00 H HETATM 129 H30 UNL 1 -6.159 3.373 -4.950 1.00 0.00 H HETATM 130 H31 UNL 1 -8.418 4.282 -5.469 1.00 0.00 H HETATM 131 H32 UNL 1 -8.870 4.159 -3.750 1.00 0.00 H HETATM 132 H33 UNL 1 -6.584 5.532 -3.717 1.00 0.00 H HETATM 133 H34 UNL 1 -8.366 2.053 -5.424 1.00 0.00 H HETATM 134 H35 UNL 1 -6.702 1.133 -6.262 1.00 0.00 H HETATM 135 H36 UNL 1 -8.233 0.047 -3.808 1.00 0.00 H HETATM 136 H37 UNL 1 -10.054 -0.312 -4.236 1.00 0.00 H HETATM 137 H38 UNL 1 -10.620 -0.837 -6.042 1.00 0.00 H HETATM 138 H39 UNL 1 -12.702 1.005 -7.336 1.00 0.00 H HETATM 139 H40 UNL 1 -11.034 0.834 -7.920 1.00 0.00 H HETATM 140 H41 UNL 1 -12.640 -0.544 -9.012 1.00 0.00 H HETATM 141 H42 UNL 1 -13.566 -0.127 -5.608 1.00 0.00 H HETATM 142 H43 UNL 1 -12.232 -2.653 -5.288 1.00 0.00 H HETATM 143 H44 UNL 1 -11.847 -1.669 -3.602 1.00 0.00 H HETATM 144 H45 UNL 1 -14.239 -0.090 -3.443 1.00 0.00 H HETATM 145 H46 UNL 1 -12.470 1.325 -3.468 1.00 0.00 H HETATM 146 H47 UNL 1 -12.245 0.797 -1.372 1.00 0.00 H HETATM 147 H48 UNL 1 -8.210 2.140 -1.622 1.00 0.00 H HETATM 148 H49 UNL 1 -8.735 1.435 -0.197 1.00 0.00 H HETATM 149 H50 UNL 1 -7.780 2.711 1.219 1.00 0.00 H HETATM 150 H51 UNL 1 -6.582 0.945 3.353 1.00 0.00 H HETATM 151 H52 UNL 1 -5.920 2.442 2.646 1.00 0.00 H HETATM 152 H53 UNL 1 -7.791 2.206 4.625 1.00 0.00 H HETATM 153 H54 UNL 1 -9.300 1.510 3.158 1.00 0.00 H HETATM 154 H55 UNL 1 -10.790 1.725 1.015 1.00 0.00 H HETATM 155 H56 UNL 1 -10.663 -0.050 1.539 1.00 0.00 H HETATM 156 H57 UNL 1 -11.430 -1.032 2.734 1.00 0.00 H HETATM 157 H58 UNL 1 -12.542 -1.728 4.889 1.00 0.00 H HETATM 158 H59 UNL 1 -12.356 0.292 6.382 1.00 0.00 H HETATM 159 H60 UNL 1 -12.669 -1.203 7.292 1.00 0.00 H HETATM 160 H61 UNL 1 -10.762 0.431 7.791 1.00 0.00 H HETATM 161 H62 UNL 1 -10.176 -2.498 6.705 1.00 0.00 H HETATM 162 H63 UNL 1 -12.328 -3.216 7.150 1.00 0.00 H HETATM 163 H64 UNL 1 -10.336 -4.466 4.776 1.00 0.00 H HETATM 164 H65 UNL 1 -8.578 -2.923 5.837 1.00 0.00 H HETATM 165 H66 UNL 1 -9.896 -3.238 2.658 1.00 0.00 H HETATM 166 H67 UNL 1 -11.816 -4.342 3.403 1.00 0.00 H HETATM 167 H68 UNL 1 -8.079 -1.323 0.923 1.00 0.00 H HETATM 168 H69 UNL 1 -9.396 -1.412 -1.224 1.00 0.00 H HETATM 169 H70 UNL 1 -5.037 -0.640 -1.092 1.00 0.00 H HETATM 170 H71 UNL 1 -4.131 -0.578 1.059 1.00 0.00 H HETATM 171 H72 UNL 1 -2.897 -1.642 -0.487 1.00 0.00 H HETATM 172 H73 UNL 1 -3.096 -2.011 -2.593 1.00 0.00 H HETATM 173 H74 UNL 1 0.571 1.408 0.832 1.00 0.00 H HETATM 174 H75 UNL 1 2.334 2.345 -0.027 1.00 0.00 H HETATM 175 H76 UNL 1 2.798 1.029 1.628 1.00 0.00 H HETATM 176 H77 UNL 1 1.685 -0.278 2.069 1.00 0.00 H HETATM 177 H78 UNL 1 2.375 -2.907 1.287 1.00 0.00 H HETATM 178 H79 UNL 1 2.908 -1.778 2.580 1.00 0.00 H HETATM 179 H80 UNL 1 4.093 -2.664 1.581 1.00 0.00 H HETATM 180 H81 UNL 1 4.492 0.522 -0.007 1.00 0.00 H HETATM 181 H82 UNL 1 4.855 -1.061 2.589 1.00 0.00 H HETATM 182 H83 UNL 1 4.575 0.660 2.318 1.00 0.00 H HETATM 183 H84 UNL 1 6.937 0.085 2.904 1.00 0.00 H HETATM 184 H85 UNL 1 6.623 1.176 1.466 1.00 0.00 H HETATM 185 H86 UNL 1 7.444 -2.899 0.641 1.00 0.00 H HETATM 186 H87 UNL 1 6.433 -2.323 1.992 1.00 0.00 H HETATM 187 H88 UNL 1 8.177 -2.360 2.162 1.00 0.00 H HETATM 188 H89 UNL 1 8.768 0.877 1.046 1.00 0.00 H HETATM 189 H90 UNL 1 9.733 -1.987 0.508 1.00 0.00 H HETATM 190 H91 UNL 1 11.385 -0.628 2.551 1.00 0.00 H HETATM 191 H92 UNL 1 10.500 -2.129 2.646 1.00 0.00 H HETATM 192 H93 UNL 1 9.604 -0.658 3.065 1.00 0.00 H HETATM 193 H94 UNL 1 15.442 0.539 -1.796 1.00 0.00 H HETATM 194 H95 UNL 1 14.801 2.237 -1.658 1.00 0.00 H HETATM 195 H96 UNL 1 15.050 -0.755 0.233 1.00 0.00 H HETATM 196 H97 UNL 1 15.446 -1.657 2.684 1.00 0.00 H HETATM 197 H98 UNL 1 14.723 0.434 4.812 1.00 0.00 H HETATM 198 H99 UNL 1 15.319 -1.229 5.024 1.00 0.00 H HETATM 199 HA0 UNL 1 13.279 -1.678 5.034 1.00 0.00 H HETATM 200 HA1 UNL 1 16.967 0.367 4.202 1.00 0.00 H HETATM 201 HA2 UNL 1 18.568 -1.263 3.181 1.00 0.00 H HETATM 202 HA3 UNL 1 18.574 0.299 2.111 1.00 0.00 H HETATM 203 HA4 UNL 1 18.099 2.289 1.683 1.00 0.00 H HETATM 204 HA5 UNL 1 17.327 0.311 -0.059 1.00 0.00 H HETATM 205 HA6 UNL 1 16.374 -1.944 0.455 1.00 0.00 H CONECT 1 2 2 100 101 CONECT 2 3 87 CONECT 3 4 102 103 CONECT 4 5 104 105 CONECT 5 6 8 85 CONECT 6 7 CONECT 7 106 107 108 CONECT 8 9 CONECT 9 10 84 109 CONECT 10 11 110 111 CONECT 11 12 82 112 CONECT 12 13 79 113 CONECT 13 14 114 115 CONECT 14 15 116 117 CONECT 15 16 77 118 CONECT 16 17 119 120 CONECT 17 18 74 121 CONECT 18 19 CONECT 19 20 72 122 CONECT 20 21 CONECT 21 22 24 123 CONECT 22 23 124 125 CONECT 23 126 CONECT 24 25 70 127 CONECT 25 26 CONECT 26 27 46 128 CONECT 27 28 CONECT 28 29 31 129 CONECT 29 30 130 131 CONECT 30 132 CONECT 31 32 33 133 CONECT 32 134 CONECT 33 34 46 135 CONECT 34 35 CONECT 35 36 44 136 CONECT 36 37 CONECT 37 38 40 137 CONECT 38 39 138 139 CONECT 39 140 CONECT 40 41 42 141 CONECT 41 142 CONECT 42 43 44 143 CONECT 43 144 CONECT 44 45 145 CONECT 45 146 CONECT 46 47 147 CONECT 47 48 CONECT 48 49 68 148 CONECT 49 50 CONECT 50 51 53 149 CONECT 51 52 150 151 CONECT 52 152 CONECT 53 54 55 153 CONECT 54 154 CONECT 55 56 68 155 CONECT 56 57 CONECT 57 58 66 156 CONECT 58 59 CONECT 59 60 62 157 CONECT 60 61 158 159 CONECT 61 160 CONECT 62 63 64 161 CONECT 63 162 CONECT 64 65 66 163 CONECT 65 164 CONECT 66 67 165 CONECT 67 166 CONECT 68 69 167 CONECT 69 168 CONECT 70 71 72 169 CONECT 71 170 CONECT 72 73 171 CONECT 73 172 CONECT 74 75 76 173 CONECT 75 174 CONECT 76 77 175 176 CONECT 77 78 79 CONECT 78 177 178 179 CONECT 79 80 180 CONECT 80 81 181 182 CONECT 81 82 183 184 CONECT 82 83 84 CONECT 83 185 186 187 CONECT 84 85 188 CONECT 85 86 189 CONECT 86 190 191 192 CONECT 87 88 193 194 CONECT 88 89 CONECT 89 90 98 195 CONECT 90 91 CONECT 91 92 94 196 CONECT 92 93 197 198 CONECT 93 199 CONECT 94 95 96 200 CONECT 95 201 CONECT 96 97 98 202 CONECT 97 203 CONECT 98 99 204 CONECT 99 205 END SMILES for HMDB0031443 (Capsicoside E)[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2 INCHI for HMDB0031443 (Capsicoside E)InChI=1S/C64H106O35/c1-22(21-87-56-47(81)43(77)38(72)31(15-65)89-56)8-11-64(86-5)23(2)37-30(99-64)13-27-25-7-6-24-12-29(28(71)14-63(24,4)26(25)9-10-62(27,37)3)88-57-50(84)46(80)52(36(20-70)94-57)95-61-55(54(42(76)35(19-69)93-61)97-59-49(83)45(79)40(74)33(17-67)91-59)98-60-51(85)53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58/h23-61,65-85H,1,6-21H2,2-5H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,64?/m0/s1 3D Structure for HMDB0031443 (Capsicoside E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C64H106O35 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1435.5054 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1434.651465162 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-{[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-{[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 446290-90-0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H106O35/c1-22(21-87-56-47(81)43(77)38(72)31(15-65)89-56)8-11-64(86-5)23(2)37-30(99-64)13-27-25-7-6-24-12-29(28(71)14-63(24,4)26(25)9-10-62(27,37)3)88-57-50(84)46(80)52(36(20-70)94-57)95-61-55(54(42(76)35(19-69)93-61)97-59-49(83)45(79)40(74)33(17-67)91-59)98-60-51(85)53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58/h23-61,65-85H,1,6-21H2,2-5H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,64?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PRHKAXKZWQKOLN-FFYBEAOXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | 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 | FDB004648 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00001248 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9073840 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C08374 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | CPD-9290 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Dodecane | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 8182 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 28817 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
