Showing metabocard for Capsianoside E (HMDB0029907)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:33:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:52:21 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0029907 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Capsianoside E | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Capsianoside E belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. Based on a literature review a small amount of articles have been published on Capsianoside E. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0029907 (Capsianoside E)
Mrv0541 05061304542D
119125 0 0 0 0 999 V2000
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7487 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2894 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9874 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0029907 (Capsianoside E)HMDB0029907
RDKit 3D
Capsianoside E
253259 0 0 0 0 0 0 0 0999 V2000
4.5659 -3.4936 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2785 -3.7719 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7001 -5.0680 -1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9119 -6.0475 -1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8237 -5.6473 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 -4.6512 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1788 -5.2342 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1411 -4.8546 1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8917 -3.7965 2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0373 -5.2794 2.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2311 -6.1007 2.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1963 -5.2876 1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7062 -5.4865 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 -6.6467 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7226 -4.5141 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2517 -3.7672 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3227 -1.5816 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2382 -0.7563 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1253 0.9907 -2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2618 3.1949 -3.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6419 3.1119 -4.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 4.2227 -5.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7541 3.5140 -3.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3830 0.7965 6.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6068 0.8842 4.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0049 2.1609 4.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7260 -0.1127 4.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6353 0.2200 6.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 -0.9824 6.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7793 -0.7382 7.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0641 -1.9719 8.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.1020 -3.0087 6.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.1562 -2.4513 3.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4384 0.0354 3.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1314 1.7267 1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.0027 3.7230 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4332 4.2619 -0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0036 2.3654 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6022 1.2877 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9028 0.9760 1.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6767 0.0954 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3877 -0.0701 -0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 2.3954 -2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 2.0253 -1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6790 -6.7879 -7.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4421 -6.4100 -8.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8047 -4.3466 -6.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
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119253 1 0
M END
3D SDF for HMDB0029907 (Capsianoside E)
Mrv0541 05061304542D
119125 0 0 0 0 999 V2000
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8124 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7487 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2894 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9874 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.5237 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3987 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1112 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8749 -4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8112 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 -5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2874 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6362 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.1112 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.0487 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8124 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2862 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0499 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6362 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3999 -4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6374 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8112 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 -4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3487 2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.5737 3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-14.8124 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3987 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1624 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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119 82 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0029907
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C\CC\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C82H134O37/c1-13-81(11,118-79-71(63(98)56(91)49(35-85)111-79)116-75-65(100)59(94)54(89)47(33-83)109-75)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-74-68(103)69(53(88)46(10)107-74)115-77-67(102)61(96)58(93)51(113-77)38-106-78-70(62(97)52(87)45(9)108-78)114-73(104)44(8)30-18-26-40(4)22-16-24-42(6)29-20-32-82(12,14-2)119-80-72(64(99)57(92)50(36-86)112-80)117-76-66(101)60(95)55(90)48(34-84)110-76/h13-14,21-22,27-30,45-72,74-80,83-103H,1-2,15-20,23-26,31-38H2,3-12H3/b39-21+,40-22+,41-28+,42-29+,43-27-,44-30+
> <INCHI_KEY>
UXMODMFPEVZYRG-JZKHGTLTSA-N
> <FORMULA>
C82H134O37
> <MOLECULAR_WEIGHT>
1711.9192
> <EXACT_MASS>
1710.860395302
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
180.57573477731694
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate
> <ALOGPS_LOGP>
1.73
> <JCHEM_LOGP>
0.4405383193333333
> <ALOGPS_LOGS>
-4.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.06146965277641
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.670791392034563
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678628761973063
> <JCHEM_POLAR_SURFACE_AREA>
580.3500000000004
> <JCHEM_REFRACTIVITY>
419.4289999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.37e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0029907 (Capsianoside E)HMDB0029907
RDKit 3D
Capsianoside E
253259 0 0 0 0 0 0 0 0999 V2000
4.5659 -3.4936 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2785 -3.7719 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7001 -5.0680 -1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9119 -6.0475 -1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8237 -5.6473 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 -4.6512 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1788 -5.2342 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1411 -4.8546 1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8917 -3.7965 2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0373 -5.2794 2.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2311 -6.1007 2.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1963 -5.2876 1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7062 -5.4865 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 -6.6467 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7226 -4.5141 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2517 -3.7672 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3119 -2.8998 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3227 -1.5816 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5594 -0.9506 -2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2382 -0.7563 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1253 0.9907 -2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6260 2.2910 -2.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 3.1949 -3.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6419 3.1119 -4.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1196 3.0711 -4.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7541 3.5140 -3.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1960 4.4366 -2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4050 4.9568 -1.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8770 7.2572 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2565 8.7261 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1999 7.0135 2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0902 7.3078 3.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 5.5306 2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0722 4.8808 2.2396 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9025 5.0780 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1168 4.0814 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6895 3.0171 0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5420 4.1940 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4500 3.0439 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0498 5.2713 1.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4872 5.4649 2.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3605 5.7483 3.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6217 4.5796 4.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2284 3.2444 4.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4464 4.7751 4.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6050 3.7329 5.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3151 3.8489 6.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3835 2.7510 7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9783 2.6797 8.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 1.8475 6.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 0.7518 6.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3830 0.7965 6.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6068 0.8842 4.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0049 2.1609 4.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0295 -0.2381 4.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2963 -1.4251 4.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 0.9530 4.6489 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7260 -0.1127 4.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6353 0.2200 6.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 -0.9824 6.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7793 -0.7382 7.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0641 -1.9719 8.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8037 -1.7881 5.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1020 -3.0087 6.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1693 -2.0110 4.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1562 -2.4513 3.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4742 -0.7620 3.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4384 0.0354 3.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3789 0.3429 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1314 1.7267 1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5059 2.2947 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0027 3.7230 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4332 4.2619 -0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0036 2.3654 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5270 3.6106 0.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6022 1.2877 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9028 0.9760 1.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6767 0.0954 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3877 -0.0701 -0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 2.3954 -2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 2.0253 -1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 1.1971 -2.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 0.1979 -2.2291 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1018 0.7666 -3.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1702 -0.3957 -4.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7194 0.7352 -4.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9047 0.8264 -4.9957 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 -5.1822 -3.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7043 -4.8393 -4.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 -5.9806 -4.9218 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8609 -5.6899 -6.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6790 -6.7879 -7.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4421 -6.4100 -8.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8047 -4.3466 -6.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1049 -3.7639 -6.7625 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9507 -3.2971 -6.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6467 -2.3761 -5.2604 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 -3.9622 -5.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0241 -4.7062 -5.9071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2774 -4.3115 -5.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7423 -4.0461 -7.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 -3.6596 -7.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3538 -3.2663 -8.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6774 -2.8699 -8.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.9169 -2.5158 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3298 -4.1791 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5062 -5.7780 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3110 -6.5519 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4336 -5.9612 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1429 -3.7340 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1317 -4.4951 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8974 -4.0830 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 -3.6904 3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5849 -2.8127 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4521 -5.8504 3.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0029907 (Capsianoside E)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 14.671 3.850 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -27.650 -4.056 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -14.671 -6.930 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -20.005 -6.930 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 14.464 1.540 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -26.674 -6.160 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 16.004 3.080 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -26.110 -4.056 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -17.338 -5.390 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 14.671 -0.770 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -22.673 -5.390 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -16.004 -4.620 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -18.672 -4.620 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 14.671 -2.310 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -21.339 -4.620 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 16.004 0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -24.006 -4.620 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 25.244 4.207 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -32.270 -9.391 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 17.544 6.875 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -24.570 -12.058 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -14.671 -5.390 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -20.005 -5.390 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 24.474 2.874 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -31.500 -8.057 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 18.314 5.541 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -25.340 -10.725 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 25.244 1.540 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -32.270 -6.724 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 19.854 5.541 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -26.880 -10.725 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 24.474 0.206 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -31.500 -5.390 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 20.624 4.207 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -27.650 -9.391 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 22.934 0.206 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -29.960 -5.390 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 19.854 2.874 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -26.880 -8.057 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 22.164 1.540 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -29.190 -6.724 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 18.314 2.874 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -25.340 -8.057 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 16.004 1.540 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -25.340 -5.390 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 26.784 4.207 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -31.500 -10.725 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 16.004 6.875 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -23.030 -12.058 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 26.784 1.540 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -33.810 -6.724 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 20.624 6.875 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -27.650 -12.058 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 25.244 -1.127 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -32.270 -4.056 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -5.335 -12.320 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 22.164 4.207 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -29.190 -9.391 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 22.164 -1.127 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -29.190 -4.056 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 5.335 -12.320 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 -4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 22.934 2.874 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -29.960 -8.057 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 17.544 4.207 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 -24.570 -9.391 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 -1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 0.000 -12.320 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 20.624 1.540 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 -27.650 -6.724 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 17.544 1.540 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 -24.570 -6.724 0.000 0.00 0.00 O+0 CONECT 1 13 CONECT 2 14 CONECT 3 39 CONECT 4 40 CONECT 5 41 CONECT 6 42 CONECT 7 43 CONECT 8 44 CONECT 9 45 CONECT 10 46 CONECT 11 81 CONECT 12 82 CONECT 13 1 81 CONECT 14 2 82 CONECT 15 21 23 CONECT 16 22 24 CONECT 17 25 27 CONECT 18 26 30 CONECT 19 28 31 CONECT 20 29 32 CONECT 21 15 39 CONECT 22 16 40 CONECT 23 15 41 CONECT 24 16 42 CONECT 25 17 39 CONECT 26 18 40 CONECT 27 17 43 CONECT 28 19 41 CONECT 29 20 42 CONECT 30 18 44 CONECT 31 19 81 CONECT 32 20 82 CONECT 33 47 83 CONECT 34 48 84 CONECT 35 49 85 CONECT 36 50 86 CONECT 37 43 105 CONECT 38 51 106 CONECT 39 3 21 25 CONECT 40 4 22 26 CONECT 41 5 23 28 CONECT 42 6 24 29 CONECT 43 7 27 37 CONECT 44 8 30 73 CONECT 45 9 52 108 CONECT 46 10 53 107 CONECT 47 33 54 109 CONECT 48 34 55 110 CONECT 49 35 56 111 CONECT 50 36 57 112 CONECT 51 38 58 113 CONECT 52 45 62 87 CONECT 53 46 69 88 CONECT 54 47 59 89 CONECT 55 48 60 90 CONECT 56 49 63 91 CONECT 57 50 64 92 CONECT 58 51 61 93 CONECT 59 54 65 94 CONECT 60 55 66 95 CONECT 61 58 67 96 CONECT 62 52 70 97 CONECT 63 56 71 98 CONECT 64 57 72 99 CONECT 65 59 75 100 CONECT 66 60 76 101 CONECT 67 61 77 102 CONECT 68 69 74 103 CONECT 69 53 68 115 CONECT 70 62 78 114 CONECT 71 63 79 116 CONECT 72 64 80 117 CONECT 73 44 104 114 CONECT 74 68 105 107 CONECT 75 65 109 116 CONECT 76 66 110 117 CONECT 77 67 113 115 CONECT 78 70 106 108 CONECT 79 71 111 118 CONECT 80 72 112 119 CONECT 81 11 13 31 118 CONECT 82 12 14 32 119 CONECT 83 33 CONECT 84 34 CONECT 85 35 CONECT 86 36 CONECT 87 52 CONECT 88 53 CONECT 89 54 CONECT 90 55 CONECT 91 56 CONECT 92 57 CONECT 93 58 CONECT 94 59 CONECT 95 60 CONECT 96 61 CONECT 97 62 CONECT 98 63 CONECT 99 64 CONECT 100 65 CONECT 101 66 CONECT 102 67 CONECT 103 68 CONECT 104 73 CONECT 105 37 74 CONECT 106 38 78 CONECT 107 46 74 CONECT 108 45 78 CONECT 109 47 75 CONECT 110 48 76 CONECT 111 49 79 CONECT 112 50 80 CONECT 113 51 77 CONECT 114 70 73 CONECT 115 69 77 CONECT 116 71 75 CONECT 117 72 76 CONECT 118 79 81 CONECT 119 80 82 MASTER 0 0 0 0 0 0 0 0 119 0 250 0 END 3D PDB for HMDB0029907 (Capsianoside E)COMPND HMDB0029907 HETATM 1 C1 UNL 1 4.566 -3.494 -1.654 1.00 0.00 C HETATM 2 C2 UNL 1 3.278 -3.772 -1.560 1.00 0.00 C HETATM 3 C3 UNL 1 2.700 -5.068 -1.926 1.00 0.00 C HETATM 4 C4 UNL 1 3.912 -6.048 -1.939 1.00 0.00 C HETATM 5 C5 UNL 1 1.824 -5.647 -0.805 1.00 0.00 C HETATM 6 C6 UNL 1 0.741 -4.651 -0.450 1.00 0.00 C HETATM 7 C7 UNL 1 -0.179 -5.234 0.582 1.00 0.00 C HETATM 8 C8 UNL 1 -0.141 -4.855 1.830 1.00 0.00 C HETATM 9 C9 UNL 1 0.892 -3.796 2.177 1.00 0.00 C HETATM 10 C10 UNL 1 -1.037 -5.279 2.923 1.00 0.00 C HETATM 11 C11 UNL 1 -2.231 -6.101 2.492 1.00 0.00 C HETATM 12 C12 UNL 1 -3.196 -5.288 1.741 1.00 0.00 C HETATM 13 C13 UNL 1 -3.706 -5.486 0.575 1.00 0.00 C HETATM 14 C14 UNL 1 -3.390 -6.647 -0.268 1.00 0.00 C HETATM 15 C15 UNL 1 -4.723 -4.514 0.072 1.00 0.00 C HETATM 16 C16 UNL 1 -4.252 -3.767 -1.176 1.00 0.00 C HETATM 17 C17 UNL 1 -5.312 -2.900 -1.684 1.00 0.00 C HETATM 18 C18 UNL 1 -5.323 -1.582 -1.734 1.00 0.00 C HETATM 19 C19 UNL 1 -6.559 -0.951 -2.318 1.00 0.00 C HETATM 20 C20 UNL 1 -4.238 -0.756 -1.178 1.00 0.00 C HETATM 21 O1 UNL 1 -3.586 0.031 -2.037 1.00 0.00 O HETATM 22 C21 UNL 1 -4.125 0.991 -2.788 1.00 0.00 C HETATM 23 O2 UNL 1 -3.626 2.291 -2.446 1.00 0.00 O HETATM 24 C22 UNL 1 -4.262 3.195 -3.325 1.00 0.00 C HETATM 25 C23 UNL 1 -4.125 4.578 -2.785 1.00 0.00 C HETATM 26 C24 UNL 1 -3.642 3.112 -4.700 1.00 0.00 C HETATM 27 O3 UNL 1 -2.938 4.223 -5.080 1.00 0.00 O HETATM 28 C25 UNL 1 -2.787 1.838 -4.672 1.00 0.00 C HETATM 29 O4 UNL 1 -1.845 2.057 -3.684 1.00 0.00 O HETATM 30 C26 UNL 1 -0.537 1.906 -4.180 1.00 0.00 C HETATM 31 O5 UNL 1 0.120 3.071 -4.090 1.00 0.00 O HETATM 32 C27 UNL 1 0.754 3.514 -3.004 1.00 0.00 C HETATM 33 C28 UNL 1 -0.196 4.437 -2.221 1.00 0.00 C HETATM 34 O6 UNL 1 0.405 4.957 -1.092 1.00 0.00 O HETATM 35 C29 UNL 1 -0.531 5.760 -0.413 1.00 0.00 C HETATM 36 O7 UNL 1 -0.050 7.012 -0.286 1.00 0.00 O HETATM 37 C30 UNL 1 0.877 7.257 0.689 1.00 0.00 C HETATM 38 C31 UNL 1 1.256 8.726 0.652 1.00 0.00 C HETATM 39 C32 UNL 1 0.200 7.013 2.026 1.00 0.00 C HETATM 40 O8 UNL 1 1.090 7.308 3.050 1.00 0.00 O HETATM 41 C33 UNL 1 -0.147 5.531 2.061 1.00 0.00 C HETATM 42 O9 UNL 1 1.072 4.881 2.240 1.00 0.00 O HETATM 43 C34 UNL 1 -0.902 5.078 0.888 1.00 0.00 C HETATM 44 O10 UNL 1 -2.292 5.162 1.149 1.00 0.00 O HETATM 45 C35 UNL 1 -3.117 4.081 0.932 1.00 0.00 C HETATM 46 O11 UNL 1 -2.689 3.017 0.469 1.00 0.00 O HETATM 47 C36 UNL 1 -4.542 4.194 1.267 1.00 0.00 C HETATM 48 C37 UNL 1 -5.450 3.044 0.954 1.00 0.00 C HETATM 49 C38 UNL 1 -5.050 5.271 1.795 1.00 0.00 C HETATM 50 C39 UNL 1 -6.487 5.465 2.175 1.00 0.00 C HETATM 51 C40 UNL 1 -6.360 5.748 3.717 1.00 0.00 C HETATM 52 C41 UNL 1 -5.622 4.580 4.299 1.00 0.00 C HETATM 53 C42 UNL 1 -6.228 3.244 4.253 1.00 0.00 C HETATM 54 C43 UNL 1 -4.446 4.775 4.877 1.00 0.00 C HETATM 55 C44 UNL 1 -3.605 3.733 5.478 1.00 0.00 C HETATM 56 C45 UNL 1 -3.315 3.849 6.931 1.00 0.00 C HETATM 57 C46 UNL 1 -2.384 2.751 7.394 1.00 0.00 C HETATM 58 C47 UNL 1 -1.978 2.680 8.830 1.00 0.00 C HETATM 59 C48 UNL 1 -1.911 1.848 6.543 1.00 0.00 C HETATM 60 C49 UNL 1 -1.006 0.752 6.892 1.00 0.00 C HETATM 61 C50 UNL 1 0.383 0.797 6.402 1.00 0.00 C HETATM 62 C51 UNL 1 0.607 0.884 4.937 1.00 0.00 C HETATM 63 C52 UNL 1 0.005 2.161 4.397 1.00 0.00 C HETATM 64 C53 UNL 1 -0.029 -0.238 4.194 1.00 0.00 C HETATM 65 C54 UNL 1 -0.296 -1.425 4.643 1.00 0.00 C HETATM 66 O12 UNL 1 1.975 0.953 4.649 1.00 0.00 O HETATM 67 C55 UNL 1 2.726 -0.113 4.991 1.00 0.00 C HETATM 68 O13 UNL 1 3.635 0.220 6.011 1.00 0.00 O HETATM 69 C56 UNL 1 3.967 -0.982 6.627 1.00 0.00 C HETATM 70 C57 UNL 1 4.779 -0.738 7.883 1.00 0.00 C HETATM 71 O14 UNL 1 5.064 -1.972 8.434 1.00 0.00 O HETATM 72 C58 UNL 1 4.804 -1.788 5.686 1.00 0.00 C HETATM 73 O15 UNL 1 5.102 -3.009 6.287 1.00 0.00 O HETATM 74 C59 UNL 1 4.169 -2.011 4.344 1.00 0.00 C HETATM 75 O16 UNL 1 5.156 -2.451 3.477 1.00 0.00 O HETATM 76 C60 UNL 1 3.474 -0.762 3.832 1.00 0.00 C HETATM 77 O17 UNL 1 4.438 0.035 3.301 1.00 0.00 O HETATM 78 C61 UNL 1 4.379 0.343 1.970 1.00 0.00 C HETATM 79 O18 UNL 1 4.131 1.727 1.891 1.00 0.00 O HETATM 80 C62 UNL 1 4.506 2.295 0.692 1.00 0.00 C HETATM 81 C63 UNL 1 4.003 3.723 0.628 1.00 0.00 C HETATM 82 O19 UNL 1 4.433 4.262 -0.606 1.00 0.00 O HETATM 83 C64 UNL 1 6.004 2.365 0.487 1.00 0.00 C HETATM 84 O20 UNL 1 6.527 3.611 0.798 1.00 0.00 O HETATM 85 C65 UNL 1 6.602 1.288 1.371 1.00 0.00 C HETATM 86 O21 UNL 1 7.903 0.976 1.057 1.00 0.00 O HETATM 87 C66 UNL 1 5.677 0.095 1.241 1.00 0.00 C HETATM 88 O22 UNL 1 5.388 -0.070 -0.108 1.00 0.00 O HETATM 89 C67 UNL 1 1.200 2.395 -2.065 1.00 0.00 C HETATM 90 O23 UNL 1 0.103 2.025 -1.277 1.00 0.00 O HETATM 91 C68 UNL 1 1.479 1.197 -2.988 1.00 0.00 C HETATM 92 O24 UNL 1 2.103 0.198 -2.229 1.00 0.00 O HETATM 93 C69 UNL 1 0.102 0.767 -3.457 1.00 0.00 C HETATM 94 O25 UNL 1 0.170 -0.396 -4.225 1.00 0.00 O HETATM 95 C70 UNL 1 -3.719 0.735 -4.240 1.00 0.00 C HETATM 96 O26 UNL 1 -4.905 0.826 -4.996 1.00 0.00 O HETATM 97 O27 UNL 1 2.013 -5.182 -3.095 1.00 0.00 O HETATM 98 C71 UNL 1 2.704 -4.839 -4.222 1.00 0.00 C HETATM 99 O28 UNL 1 3.155 -5.981 -4.922 1.00 0.00 O HETATM 100 C72 UNL 1 3.861 -5.690 -6.040 1.00 0.00 C HETATM 101 C73 UNL 1 3.679 -6.788 -7.120 1.00 0.00 C HETATM 102 O29 UNL 1 4.442 -6.410 -8.233 1.00 0.00 O HETATM 103 C74 UNL 1 3.805 -4.347 -6.645 1.00 0.00 C HETATM 104 O30 UNL 1 5.105 -3.764 -6.762 1.00 0.00 O HETATM 105 C75 UNL 1 2.951 -3.297 -6.045 1.00 0.00 C HETATM 106 O31 UNL 1 3.647 -2.376 -5.260 1.00 0.00 O HETATM 107 C76 UNL 1 1.923 -3.962 -5.140 1.00 0.00 C HETATM 108 O32 UNL 1 1.024 -4.706 -5.907 1.00 0.00 O HETATM 109 C77 UNL 1 -0.277 -4.311 -5.787 1.00 0.00 C HETATM 110 O33 UNL 1 -0.742 -4.046 -7.089 1.00 0.00 O HETATM 111 C78 UNL 1 -2.057 -3.660 -7.144 1.00 0.00 C HETATM 112 C79 UNL 1 -2.354 -3.266 -8.580 1.00 0.00 C HETATM 113 O34 UNL 1 -3.677 -2.870 -8.668 1.00 0.00 O HETATM 114 C80 UNL 1 -2.891 -4.894 -6.833 1.00 0.00 C HETATM 115 O35 UNL 1 -2.791 -5.867 -7.800 1.00 0.00 O HETATM 116 C81 UNL 1 -2.527 -5.423 -5.460 1.00 0.00 C HETATM 117 O36 UNL 1 -3.071 -4.576 -4.507 1.00 0.00 O HETATM 118 C82 UNL 1 -1.054 -5.503 -5.244 1.00 0.00 C HETATM 119 O37 UNL 1 -0.483 -6.673 -5.782 1.00 0.00 O HETATM 120 H1 UNL 1 4.917 -2.516 -1.365 1.00 0.00 H HETATM 121 H2 UNL 1 5.330 -4.179 -2.005 1.00 0.00 H HETATM 122 H3 UNL 1 2.621 -2.993 -1.188 1.00 0.00 H HETATM 123 H4 UNL 1 3.568 -7.074 -1.824 1.00 0.00 H HETATM 124 H5 UNL 1 4.501 -5.832 -2.830 1.00 0.00 H HETATM 125 H6 UNL 1 4.506 -5.778 -1.043 1.00 0.00 H HETATM 126 H7 UNL 1 1.311 -6.552 -1.189 1.00 0.00 H HETATM 127 H8 UNL 1 2.434 -5.961 0.058 1.00 0.00 H HETATM 128 H9 UNL 1 1.143 -3.734 -0.023 1.00 0.00 H HETATM 129 H10 UNL 1 0.132 -4.495 -1.363 1.00 0.00 H HETATM 130 H11 UNL 1 -0.880 -6.012 0.312 1.00 0.00 H HETATM 131 H12 UNL 1 1.897 -4.083 1.819 1.00 0.00 H HETATM 132 H13 UNL 1 0.979 -3.690 3.275 1.00 0.00 H HETATM 133 H14 UNL 1 0.585 -2.813 1.763 1.00 0.00 H HETATM 134 H15 UNL 1 -0.452 -5.850 3.683 1.00 0.00 H HETATM 135 H16 UNL 1 -1.482 -4.359 3.398 1.00 0.00 H HETATM 136 H17 UNL 1 -2.668 -6.581 3.392 1.00 0.00 H HETATM 137 H18 UNL 1 -1.851 -6.912 1.842 1.00 0.00 H HETATM 138 H19 UNL 1 -3.525 -4.351 2.292 1.00 0.00 H HETATM 139 H20 UNL 1 -2.738 -6.346 -1.143 1.00 0.00 H HETATM 140 H21 UNL 1 -2.953 -7.475 0.310 1.00 0.00 H HETATM 141 H22 UNL 1 -4.299 -7.076 -0.761 1.00 0.00 H HETATM 142 H23 UNL 1 -5.661 -5.064 -0.116 1.00 0.00 H HETATM 143 H24 UNL 1 -4.941 -3.748 0.824 1.00 0.00 H HETATM 144 H25 UNL 1 -3.291 -3.326 -0.954 1.00 0.00 H HETATM 145 H26 UNL 1 -4.055 -4.537 -1.972 1.00 0.00 H HETATM 146 H27 UNL 1 -6.206 -3.469 -2.074 1.00 0.00 H HETATM 147 H28 UNL 1 -6.857 -0.103 -1.684 1.00 0.00 H HETATM 148 H29 UNL 1 -6.418 -0.728 -3.362 1.00 0.00 H HETATM 149 H30 UNL 1 -7.394 -1.707 -2.169 1.00 0.00 H HETATM 150 H31 UNL 1 -4.727 -0.141 -0.330 1.00 0.00 H HETATM 151 H32 UNL 1 -3.572 -1.434 -0.582 1.00 0.00 H HETATM 152 H33 UNL 1 -5.233 1.092 -2.683 1.00 0.00 H HETATM 153 H34 UNL 1 -5.345 2.949 -3.356 1.00 0.00 H HETATM 154 H35 UNL 1 -4.966 4.848 -2.089 1.00 0.00 H HETATM 155 H36 UNL 1 -3.168 4.705 -2.250 1.00 0.00 H HETATM 156 H37 UNL 1 -4.205 5.352 -3.594 1.00 0.00 H HETATM 157 H38 UNL 1 -4.456 2.953 -5.437 1.00 0.00 H HETATM 158 H39 UNL 1 -2.393 4.651 -4.399 1.00 0.00 H HETATM 159 H40 UNL 1 -2.324 1.624 -5.660 1.00 0.00 H HETATM 160 H41 UNL 1 -0.616 1.569 -5.270 1.00 0.00 H HETATM 161 H42 UNL 1 1.644 4.160 -3.205 1.00 0.00 H HETATM 162 H43 UNL 1 -0.606 5.198 -2.909 1.00 0.00 H HETATM 163 H44 UNL 1 -1.049 3.750 -1.959 1.00 0.00 H HETATM 164 H45 UNL 1 -1.447 5.763 -1.021 1.00 0.00 H HETATM 165 H46 UNL 1 1.765 6.597 0.584 1.00 0.00 H HETATM 166 H47 UNL 1 0.813 9.216 -0.255 1.00 0.00 H HETATM 167 H48 UNL 1 0.827 9.290 1.514 1.00 0.00 H HETATM 168 H49 UNL 1 2.350 8.874 0.700 1.00 0.00 H HETATM 169 H50 UNL 1 -0.675 7.652 2.133 1.00 0.00 H HETATM 170 H51 UNL 1 0.789 6.961 3.928 1.00 0.00 H HETATM 171 H52 UNL 1 -0.711 5.388 3.014 1.00 0.00 H HETATM 172 H53 UNL 1 1.334 4.878 3.203 1.00 0.00 H HETATM 173 H54 UNL 1 -0.701 3.996 0.676 1.00 0.00 H HETATM 174 H55 UNL 1 -5.032 2.649 -0.035 1.00 0.00 H HETATM 175 H56 UNL 1 -6.462 3.357 0.712 1.00 0.00 H HETATM 176 H57 UNL 1 -5.356 2.253 1.702 1.00 0.00 H HETATM 177 H58 UNL 1 -4.403 6.127 1.996 1.00 0.00 H HETATM 178 H59 UNL 1 -6.888 6.388 1.759 1.00 0.00 H HETATM 179 H60 UNL 1 -7.083 4.572 2.104 1.00 0.00 H HETATM 180 H61 UNL 1 -5.745 6.652 3.783 1.00 0.00 H HETATM 181 H62 UNL 1 -7.335 5.903 4.159 1.00 0.00 H HETATM 182 H63 UNL 1 -6.647 3.000 5.282 1.00 0.00 H HETATM 183 H64 UNL 1 -5.559 2.420 4.025 1.00 0.00 H HETATM 184 H65 UNL 1 -7.104 3.191 3.568 1.00 0.00 H HETATM 185 H66 UNL 1 -4.062 5.805 4.914 1.00 0.00 H HETATM 186 H67 UNL 1 -2.593 3.744 4.958 1.00 0.00 H HETATM 187 H68 UNL 1 -4.025 2.716 5.228 1.00 0.00 H HETATM 188 H69 UNL 1 -2.895 4.806 7.236 1.00 0.00 H HETATM 189 H70 UNL 1 -4.285 3.658 7.472 1.00 0.00 H HETATM 190 H71 UNL 1 -2.483 1.843 9.358 1.00 0.00 H HETATM 191 H72 UNL 1 -2.271 3.632 9.306 1.00 0.00 H HETATM 192 H73 UNL 1 -0.872 2.626 8.920 1.00 0.00 H HETATM 193 H74 UNL 1 -2.262 1.927 5.522 1.00 0.00 H HETATM 194 H75 UNL 1 -1.524 -0.223 6.699 1.00 0.00 H HETATM 195 H76 UNL 1 -0.938 0.761 8.031 1.00 0.00 H HETATM 196 H77 UNL 1 0.958 -0.071 6.865 1.00 0.00 H HETATM 197 H78 UNL 1 0.875 1.697 6.865 1.00 0.00 H HETATM 198 H79 UNL 1 -0.852 1.945 3.728 1.00 0.00 H HETATM 199 H80 UNL 1 -0.205 2.923 5.167 1.00 0.00 H HETATM 200 H81 UNL 1 0.775 2.592 3.677 1.00 0.00 H HETATM 201 H82 UNL 1 -0.295 -0.022 3.142 1.00 0.00 H HETATM 202 H83 UNL 1 -0.775 -2.184 3.997 1.00 0.00 H HETATM 203 H84 UNL 1 -0.084 -1.755 5.636 1.00 0.00 H HETATM 204 H85 UNL 1 2.101 -0.913 5.437 1.00 0.00 H HETATM 205 H86 UNL 1 3.044 -1.558 6.858 1.00 0.00 H HETATM 206 H87 UNL 1 4.202 -0.070 8.535 1.00 0.00 H HETATM 207 H88 UNL 1 5.697 -0.190 7.565 1.00 0.00 H HETATM 208 H89 UNL 1 5.941 -1.886 8.901 1.00 0.00 H HETATM 209 H90 UNL 1 5.767 -1.243 5.565 1.00 0.00 H HETATM 210 H91 UNL 1 6.051 -3.242 6.128 1.00 0.00 H HETATM 211 H92 UNL 1 3.410 -2.811 4.451 1.00 0.00 H HETATM 212 H93 UNL 1 4.879 -3.238 2.942 1.00 0.00 H HETATM 213 H94 UNL 1 2.727 -1.023 3.076 1.00 0.00 H HETATM 214 H95 UNL 1 3.518 -0.124 1.433 1.00 0.00 H HETATM 215 H96 UNL 1 3.979 1.727 -0.108 1.00 0.00 H HETATM 216 H97 UNL 1 2.902 3.769 0.579 1.00 0.00 H HETATM 217 H98 UNL 1 4.451 4.346 1.416 1.00 0.00 H HETATM 218 H99 UNL 1 3.928 5.082 -0.832 1.00 0.00 H HETATM 219 HA0 UNL 1 6.290 2.130 -0.563 1.00 0.00 H HETATM 220 HA1 UNL 1 7.101 3.997 0.111 1.00 0.00 H HETATM 221 HA2 UNL 1 6.578 1.711 2.402 1.00 0.00 H HETATM 222 HA3 UNL 1 7.911 0.471 0.216 1.00 0.00 H HETATM 223 HA4 UNL 1 6.197 -0.833 1.549 1.00 0.00 H HETATM 224 HA5 UNL 1 6.215 -0.362 -0.579 1.00 0.00 H HETATM 225 HA6 UNL 1 2.074 2.668 -1.479 1.00 0.00 H HETATM 226 HA7 UNL 1 0.484 1.491 -0.515 1.00 0.00 H HETATM 227 HA8 UNL 1 2.044 1.503 -3.869 1.00 0.00 H HETATM 228 HA9 UNL 1 1.401 -0.460 -2.005 1.00 0.00 H HETATM 229 HB0 UNL 1 -0.494 0.575 -2.513 1.00 0.00 H HETATM 230 HB1 UNL 1 -0.080 -1.147 -3.607 1.00 0.00 H HETATM 231 HB2 UNL 1 -3.276 -0.276 -4.359 1.00 0.00 H HETATM 232 HB3 UNL 1 -4.773 0.582 -5.926 1.00 0.00 H HETATM 233 HB4 UNL 1 3.653 -4.355 -3.930 1.00 0.00 H HETATM 234 HB5 UNL 1 4.951 -5.852 -5.741 1.00 0.00 H HETATM 235 HB6 UNL 1 4.104 -7.748 -6.763 1.00 0.00 H HETATM 236 HB7 UNL 1 2.632 -6.961 -7.355 1.00 0.00 H HETATM 237 HB8 UNL 1 3.955 -6.482 -9.078 1.00 0.00 H HETATM 238 HB9 UNL 1 3.485 -4.435 -7.730 1.00 0.00 H HETATM 239 HC0 UNL 1 5.102 -3.110 -7.506 1.00 0.00 H HETATM 240 HC1 UNL 1 2.391 -2.729 -6.808 1.00 0.00 H HETATM 241 HC2 UNL 1 3.900 -1.617 -5.855 1.00 0.00 H HETATM 242 HC3 UNL 1 1.380 -3.193 -4.607 1.00 0.00 H HETATM 243 HC4 UNL 1 -0.407 -3.466 -5.104 1.00 0.00 H HETATM 244 HC5 UNL 1 -2.314 -2.880 -6.420 1.00 0.00 H HETATM 245 HC6 UNL 1 -2.143 -4.151 -9.218 1.00 0.00 H HETATM 246 HC7 UNL 1 -1.665 -2.459 -8.899 1.00 0.00 H HETATM 247 HC8 UNL 1 -4.238 -3.675 -8.596 1.00 0.00 H HETATM 248 HC9 UNL 1 -3.948 -4.561 -6.777 1.00 0.00 H HETATM 249 HD0 UNL 1 -2.909 -6.778 -7.463 1.00 0.00 H HETATM 250 HD1 UNL 1 -2.956 -6.437 -5.351 1.00 0.00 H HETATM 251 HD2 UNL 1 -4.057 -4.693 -4.458 1.00 0.00 H HETATM 252 HD3 UNL 1 -0.865 -5.567 -4.142 1.00 0.00 H HETATM 253 HD4 UNL 1 -1.087 -7.450 -5.668 1.00 0.00 H CONECT 1 2 2 120 121 CONECT 2 3 122 CONECT 3 4 5 97 CONECT 4 123 124 125 CONECT 5 6 126 127 CONECT 6 7 128 129 CONECT 7 8 8 130 CONECT 8 9 10 CONECT 9 131 132 133 CONECT 10 11 134 135 CONECT 11 12 136 137 CONECT 12 13 13 138 CONECT 13 14 15 CONECT 14 139 140 141 CONECT 15 16 142 143 CONECT 16 17 144 145 CONECT 17 18 18 146 CONECT 18 19 20 CONECT 19 147 148 149 CONECT 20 21 150 151 CONECT 21 22 CONECT 22 23 95 152 CONECT 23 24 CONECT 24 25 26 153 CONECT 25 154 155 156 CONECT 26 27 28 157 CONECT 27 158 CONECT 28 29 95 159 CONECT 29 30 CONECT 30 31 93 160 CONECT 31 32 CONECT 32 33 89 161 CONECT 33 34 162 163 CONECT 34 35 CONECT 35 36 43 164 CONECT 36 37 CONECT 37 38 39 165 CONECT 38 166 167 168 CONECT 39 40 41 169 CONECT 40 170 CONECT 41 42 43 171 CONECT 42 172 CONECT 43 44 173 CONECT 44 45 CONECT 45 46 46 47 CONECT 47 48 49 49 CONECT 48 174 175 176 CONECT 49 50 177 CONECT 50 51 178 179 CONECT 51 52 180 181 CONECT 52 53 54 54 CONECT 53 182 183 184 CONECT 54 55 185 CONECT 55 56 186 187 CONECT 56 57 188 189 CONECT 57 58 59 59 CONECT 58 190 191 192 CONECT 59 60 193 CONECT 60 61 194 195 CONECT 61 62 196 197 CONECT 62 63 64 66 CONECT 63 198 199 200 CONECT 64 65 65 201 CONECT 65 202 203 CONECT 66 67 CONECT 67 68 76 204 CONECT 68 69 CONECT 69 70 72 205 CONECT 70 71 206 207 CONECT 71 208 CONECT 72 73 74 209 CONECT 73 210 CONECT 74 75 76 211 CONECT 75 212 CONECT 76 77 213 CONECT 77 78 CONECT 78 79 87 214 CONECT 79 80 CONECT 80 81 83 215 CONECT 81 82 216 217 CONECT 82 218 CONECT 83 84 85 219 CONECT 84 220 CONECT 85 86 87 221 CONECT 86 222 CONECT 87 88 223 CONECT 88 224 CONECT 89 90 91 225 CONECT 90 226 CONECT 91 92 93 227 CONECT 92 228 CONECT 93 94 229 CONECT 94 230 CONECT 95 96 231 CONECT 96 232 CONECT 97 98 CONECT 98 99 107 233 CONECT 99 100 CONECT 100 101 103 234 CONECT 101 102 235 236 CONECT 102 237 CONECT 103 104 105 238 CONECT 104 239 CONECT 105 106 107 240 CONECT 106 241 CONECT 107 108 242 CONECT 108 109 CONECT 109 110 118 243 CONECT 110 111 CONECT 111 112 114 244 CONECT 112 113 245 246 CONECT 113 247 CONECT 114 115 116 248 CONECT 115 249 CONECT 116 117 118 250 CONECT 117 251 CONECT 118 119 252 CONECT 119 253 END SMILES for HMDB0029907 (Capsianoside E)CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C\CC\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O INCHI for HMDB0029907 (Capsianoside E)InChI=1S/C82H134O37/c1-13-81(11,118-79-71(63(98)56(91)49(35-85)111-79)116-75-65(100)59(94)54(89)47(33-83)109-75)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-74-68(103)69(53(88)46(10)107-74)115-77-67(102)61(96)58(93)51(113-77)38-106-78-70(62(97)52(87)45(9)108-78)114-73(104)44(8)30-18-26-40(4)22-16-24-42(6)29-20-32-82(12,14-2)119-80-72(64(99)57(92)50(36-86)112-80)117-76-66(101)60(95)55(90)48(34-84)110-76/h13-14,21-22,27-30,45-72,74-80,83-103H,1-2,15-20,23-26,31-38H2,3-12H3/b39-21+,40-22+,41-28+,42-29+,43-27-,44-30+ 3D Structure for HMDB0029907 (Capsianoside E) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C82H134O37 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1711.9192 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1710.860395302 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 121924-09-2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C\CC\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H134O37/c1-13-81(11,118-79-71(63(98)56(91)49(35-85)111-79)116-75-65(100)59(94)54(89)47(33-83)109-75)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-74-68(103)69(53(88)46(10)107-74)115-77-67(102)61(96)58(93)51(113-77)38-106-78-70(62(97)52(87)45(9)108-78)114-73(104)44(8)30-18-26-40(4)22-16-24-42(6)29-20-32-82(12,14-2)119-80-72(64(99)57(92)50(36-86)112-80)117-76-66(101)60(95)55(90)48(34-84)110-76/h13-14,21-22,27-30,45-72,74-80,83-103H,1-2,15-20,23-26,31-38H2,3-12H3/b39-21+,40-22+,41-28+,42-29+,43-27-,44-30+ | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UXMODMFPEVZYRG-JZKHGTLTSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Sophorolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Biological role
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| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB001157 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00029906 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 118550821 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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