Hmdb loader

Showing metabocard for Capsicoside C (HMDB0040665)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:14:05 UTC
Update Date2022-03-07 02:56:41 UTC
HMDB IDHMDB0040665
Secondary Accession Numbers
  • HMDB40665
Metabolite Identification
Common NameCapsicoside C
DescriptionCapsicoside C 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 C.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040665 (Capsicoside C)

  Mrv0541 02241218042D          

 77 85  0  0  0  0            999 V2000
    1.5487    4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    3.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340    2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    3.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340    3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    3.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945    3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945    2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945    0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    0.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -0.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -2.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    2.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -0.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -1.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -2.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -2.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963   -3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6098   -2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4090    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0187    4.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040    5.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6538    6.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    5.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1814   -6.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1814   -4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4664   -5.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 17 27  1  0  0  0  0
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 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040665 (Capsicoside C)

HMDB0040665
     RDKit          3D
Capsicoside C
165173  0  0  0  0  0  0  0  0999 V2000
   -7.2200    1.2505    2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835    0.2413    1.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4506   -0.4775    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6886   -1.2503    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7332   -2.0705   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9783   -2.8833   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1835   -3.8605    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1929   -2.2409   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8443   -1.2543   -0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4271   -1.3485    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1685   -0.3122    1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9130    0.8150    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1885    2.1198    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0547    2.2973    0.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4668    0.9061   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1821    2.1174   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4030   -0.2257   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3019   -0.5616   -1.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9906   -1.4032    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5645   -1.2770    1.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947   -1.4511    0.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144   -0.7316    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -1.3361   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -0.3209   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -0.3894   -2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -1.3151   -1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -1.2736   -2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    0.0329   -3.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.4001   -2.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    0.5001   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -0.6867   -0.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516   -1.0630    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    0.5602    0.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107    0.4245    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362    0.1346    2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -0.9787    2.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -0.5578    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900    0.1050    1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964   -0.4577    2.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691    0.4060    3.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5855   -0.2421    4.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1770    0.7806    5.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098    1.6171    5.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5334   -1.3524    4.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222   -2.6044    4.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247   -1.1092    3.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8413   -2.3502    2.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6605   -0.4300    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852   -0.9162    0.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4100    0.1277    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344    0.2266   -1.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3397    0.6217   -2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3513    0.9861   -3.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5667   -0.1147   -3.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1876    1.8228   -1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4004    2.6950   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3309    1.3108   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4099    1.0123   -1.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9098    0.0493   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2776   -1.1114   -0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230   -1.3180   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -2.7181    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -1.2388   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187   -0.1154   -1.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.1663   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    2.0022    0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    1.9567   -1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    1.2357   -2.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    2.2226   -3.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    0.9143   -2.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    2.1117   -2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    2.0159   -1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    0.9489   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    1.4102    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040665 (Capsicoside C)

  Mrv0541 02241218042D          

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   -3.7528   -6.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -6.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -6.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -7.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6098   -4.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963   -3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -4.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -5.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -5.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -5.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040665

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C52H88O25/c1-20(19-69-46-41(65)37(61)34(58)29(15-53)71-46)8-11-52(68-5)21(2)33-28(77-52)13-25-23-7-6-22-12-27(26(57)14-51(22,4)24(23)9-10-50(25,33)3)70-47-43(67)40(64)44(32(18-56)74-47)75-49-45(39(63)36(60)31(17-55)73-49)76-48-42(66)38(62)35(59)30(16-54)72-48/h20-49,53-67H,6-19H2,1-5H3

> <INCHI_KEY>
CKNKYVMVZPUAOQ-UHFFFAOYSA-N

> <FORMULA>
C52H88O25

> <MOLECULAR_WEIGHT>
1113.2401

> <EXACT_MASS>
1112.561468366

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
118.52579767630671

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{16-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-3.343938322999998

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.184187550155556

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75065988169857

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674410357108

> <JCHEM_POLAR_SURFACE_AREA>
395.75000000000006

> <JCHEM_REFRACTIVITY>
258.6919

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{16-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040665 (Capsicoside C)

HMDB0040665
     RDKit          3D
Capsicoside C
165173  0  0  0  0  0  0  0  0999 V2000
   -7.2200    1.2505    2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835    0.2413    1.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4506   -0.4775    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6886   -1.2503    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7332   -2.0705   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9783   -2.8833   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1835   -3.8605    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1929   -2.2409   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8443   -1.2543   -0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4271   -1.3485    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1685   -0.3122    1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9130    0.8150    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1885    2.1198    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0547    2.2973    0.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4668    0.9061   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1821    2.1174   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4030   -0.2257   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3019   -0.5616   -1.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9906   -1.4032    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5645   -1.2770    1.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947   -1.4511    0.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144   -0.7316    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -1.3361   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -0.3209   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -0.3894   -2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -1.3151   -1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -1.2736   -2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    0.0329   -3.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.4001   -2.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    0.5001   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -0.6867   -0.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516   -1.0630    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    0.5602    0.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107    0.4245    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362    0.1346    2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -0.9787    2.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -0.5578    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900    0.1050    1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964   -0.4577    2.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691    0.4060    3.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5855   -0.2421    4.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1770    0.7806    5.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098    1.6171    5.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5334   -1.3524    4.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222   -2.6044    4.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247   -1.1092    3.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8413   -2.3502    2.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6605   -0.4300    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852   -0.9162    0.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4100    0.1277    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344    0.2266   -1.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3397    0.6217   -2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3513    0.9861   -3.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5667   -0.1147   -3.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1876    1.8228   -1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4004    2.6950   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3309    1.3108   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4099    1.0123   -1.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9098    0.0493   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2776   -1.1114   -0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230   -1.3180   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -2.7181    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -1.2388   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187   -0.1154   -1.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.1663   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    2.0022    0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    1.9567   -1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    1.2357   -2.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    2.2226   -3.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    0.9143   -2.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    2.1117   -2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    2.0159   -1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    0.9489   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    1.4102    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997    0.6317    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8880    0.2643   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7485    1.3995   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9289    1.6425    3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1218    2.1504    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2959    1.0078    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6154   -0.6271    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7392   -2.0057    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8636   -2.7852   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6161   -1.4526   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6644   -3.6142   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1379   -4.3959    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3742   -4.6343    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2105   -3.3764    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9729   -1.8987   -2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9629   -3.0995   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2297   -2.3078    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7873    0.8309    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9195    2.9415    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9377    2.1853    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2355    2.6750   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6601    0.9124   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1434    1.9119   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4625    0.0913   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2271   -0.7603   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2798   -2.3434   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4717   -0.8902    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -0.5845    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959   -1.6612    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -2.2672   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -0.4911   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -1.0301   -3.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -1.2469   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   -2.3704   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -2.0089   -3.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -1.7864   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -0.0302   -4.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    1.3580   -3.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.3905   -3.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    1.2557   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -1.1662    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    1.4441    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185    0.0552    3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    1.0189    2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -1.7399    3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2337   -1.3664    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -1.4341    2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7108   -0.6900    5.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0182    1.3279    5.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5404    0.3020    6.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7992    1.3969    6.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2352   -1.4055    5.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077   -3.1637    3.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3673   -0.5754    3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2507   -2.2665    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9228    0.6758    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3205    1.1137    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9520   -0.2052   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6581    1.7825   -3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837    1.3088   -4.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7344   -0.3919   -4.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5563    2.3545   -2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4582    2.4515   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6026    2.0656   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1923    0.1893   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4318    0.0582    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6619   -1.8317   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065   -0.9675   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552   -2.8769    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320   -2.1835   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   -0.1833   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    0.3802   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    2.9234    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    2.7693   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    2.5634   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    2.8253   -3.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    2.8488   -3.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447    1.6196   -4.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    0.7756   -3.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    2.9569   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359    2.5849   -3.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    1.7116   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657    3.0095   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    0.9228    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    2.5200    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    1.1051    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902    1.3712    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8634   -0.4870   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3215    2.4024   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8556    1.3574   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030    1.3457   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
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 77165  1  0
M  END
Download

PDB for HMDB0040665 (Capsicoside C)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.891   8.837   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.366   7.371   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.462   6.126   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.366   4.879   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.462   3.634   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.997   4.109   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.159   7.181   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.997   5.649   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.338   6.419   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.670   5.649   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.670   4.109   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.338   3.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.338   1.799   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.670   1.029   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.004   1.799   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.336   1.029   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.671   1.799   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.005   1.029   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.005  -0.508   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.671  -1.278   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.671  -2.821   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.336  -3.588   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.336  -5.130   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.004   4.879   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.004   3.339   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.336   4.109   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.671   3.339   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.005   4.109   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.672  -0.508   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.337  -1.281   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.337  -2.818   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.672  -3.588   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.005  -3.590   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.005  -5.128   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.337  -5.900   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.672  -5.128   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -11.006  -5.898   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.338  -5.128   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -13.673  -5.898   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.339  -9.750   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.671 -10.517   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.671 -12.060   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.336 -12.830   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.831   5.356   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.831   6.896   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.363   6.735   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.990   5.328   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.519   5.166   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.146   3.760   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.152   8.403   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.615   8.877   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.425   6.414   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.799   7.820   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       9.705   9.065   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.079  10.471   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.982  11.719   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.356  13.125   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      10.262  14.370   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.861   7.497   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      11.235   8.906   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.141  10.151   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.515  11.557   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      12.420  12.804   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      13.673   9.989   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -7.005 -14.370   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -7.005 -12.830   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -8.337 -12.060   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -9.672 -12.830   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -9.672 -14.367   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -12.338  -8.208   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -11.006  -7.438   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -9.672  -8.208   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -8.337  -7.438   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -7.005  -8.208   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -7.005  -9.750   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -8.337 -10.520   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -9.672  -9.748   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    8   12                                                  
CONECT    7    8                                                            
CONECT    8    3    6    7    9                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12    6   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   11   15   24   26                                             
CONECT   26   25   27                                                       
CONECT   27   17   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   19   29   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   21   31   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   73                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   71                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   40   42   75                                                  
CONECT   42   41   43   66                                                  
CONECT   43   42                                                            
CONECT   44    4   45                                                       
CONECT   45    2   44   46   50                                             
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48                                                            
CONECT   50   45   51                                                       
CONECT   51   50                                                            
CONECT   52   48   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   60                                                            
CONECT   60   54   59   61                                                  
CONECT   61   60   62   64                                                  
CONECT   62   56   61   63                                                  
CONECT   63   62                                                            
CONECT   64   61                                                            
CONECT   65   66                                                            
CONECT   66   42   65   67                                                  
CONECT   67   66   68   76                                                  
CONECT   68   67   69                                                       
CONECT   69   68                                                            
CONECT   70   71                                                            
CONECT   71   37   70   72                                                  
CONECT   72   71   73   77                                                  
CONECT   73   35   72   74                                                  
CONECT   74   73   75                                                       
CONECT   75   41   74   76                                                  
CONECT   76   67   75                                                       
CONECT   77   72                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  170    0
END
Download

3D PDB for HMDB0040665 (Capsicoside C)

COMPND    HMDB0040665
HETATM    1  C1  UNL     1      -7.220   1.251   2.180  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.384   0.241   1.909  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.451  -0.478   0.771  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.689  -1.250   0.550  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.733  -2.070  -0.711  1.00  0.00           C  
HETATM    6  C5  UNL     1      -8.978  -2.883  -0.894  1.00  0.00           C  
HETATM    7  C6  UNL     1      -9.183  -3.860   0.252  1.00  0.00           C  
HETATM    8  C7  UNL     1     -10.193  -2.241  -1.377  1.00  0.00           C  
HETATM    9  O2  UNL     1     -10.844  -1.254  -0.774  1.00  0.00           O  
HETATM   10  C8  UNL     1     -11.427  -1.349   0.435  1.00  0.00           C  
HETATM   11  O3  UNL     1     -11.169  -0.312   1.332  1.00  0.00           O  
HETATM   12  C9  UNL     1     -11.913   0.815   1.073  1.00  0.00           C  
HETATM   13  C10 UNL     1     -11.189   2.120   1.343  1.00  0.00           C  
HETATM   14  O4  UNL     1     -10.055   2.297   0.595  1.00  0.00           O  
HETATM   15  C11 UNL     1     -12.467   0.906  -0.323  1.00  0.00           C  
HETATM   16  O5  UNL     1     -13.182   2.117  -0.389  1.00  0.00           O  
HETATM   17  C12 UNL     1     -13.403  -0.226  -0.586  1.00  0.00           C  
HETATM   18  O6  UNL     1     -13.302  -0.562  -1.932  1.00  0.00           O  
HETATM   19  C13 UNL     1     -12.991  -1.403   0.257  1.00  0.00           C  
HETATM   20  O7  UNL     1     -13.565  -1.277   1.499  1.00  0.00           O  
HETATM   21  O8  UNL     1      -5.395  -1.451   0.888  1.00  0.00           O  
HETATM   22  C14 UNL     1      -4.214  -0.732   0.770  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.229  -1.336  -0.200  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.055  -0.321  -1.278  1.00  0.00           C  
HETATM   25  C17 UNL     1      -1.864  -0.389  -2.135  1.00  0.00           C  
HETATM   26  C18 UNL     1      -0.785  -1.315  -1.623  1.00  0.00           C  
HETATM   27  C19 UNL     1       0.421  -1.274  -2.488  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.845   0.033  -3.010  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.303   0.400  -2.728  1.00  0.00           C  
HETATM   30  C22 UNL     1       2.607   0.500  -1.272  1.00  0.00           C  
HETATM   31  O9  UNL     1       2.953  -0.687  -0.787  1.00  0.00           O  
HETATM   32  C23 UNL     1       3.852  -1.063   0.057  1.00  0.00           C  
HETATM   33  O10 UNL     1       4.286   0.560   0.300  1.00  0.00           O  
HETATM   34  C24 UNL     1       5.211   0.425   1.281  1.00  0.00           C  
HETATM   35  C25 UNL     1       4.536   0.135   2.604  1.00  0.00           C  
HETATM   36  O11 UNL     1       3.763  -0.979   2.686  1.00  0.00           O  
HETATM   37  C26 UNL     1       6.292  -0.558   1.039  1.00  0.00           C  
HETATM   38  O12 UNL     1       7.490   0.105   1.358  1.00  0.00           O  
HETATM   39  C27 UNL     1       8.196  -0.458   2.384  1.00  0.00           C  
HETATM   40  O13 UNL     1       8.069   0.406   3.524  1.00  0.00           O  
HETATM   41  C28 UNL     1       8.586  -0.242   4.644  1.00  0.00           C  
HETATM   42  C29 UNL     1       9.177   0.781   5.607  1.00  0.00           C  
HETATM   43  O14 UNL     1       8.110   1.617   5.966  1.00  0.00           O  
HETATM   44  C30 UNL     1       9.533  -1.352   4.338  1.00  0.00           C  
HETATM   45  O15 UNL     1       8.922  -2.604   4.310  1.00  0.00           O  
HETATM   46  C31 UNL     1      10.425  -1.109   3.154  1.00  0.00           C  
HETATM   47  O16 UNL     1      10.841  -2.350   2.641  1.00  0.00           O  
HETATM   48  C32 UNL     1       9.660  -0.430   2.072  1.00  0.00           C  
HETATM   49  O17 UNL     1       9.985  -0.916   0.807  1.00  0.00           O  
HETATM   50  C33 UNL     1      10.410   0.128   0.012  1.00  0.00           C  
HETATM   51  O18 UNL     1       9.634   0.227  -1.109  1.00  0.00           O  
HETATM   52  C34 UNL     1      10.340   0.622  -2.232  1.00  0.00           C  
HETATM   53  C35 UNL     1       9.351   0.986  -3.341  1.00  0.00           C  
HETATM   54  O19 UNL     1       8.567  -0.115  -3.656  1.00  0.00           O  
HETATM   55  C36 UNL     1      11.188   1.823  -1.878  1.00  0.00           C  
HETATM   56  O20 UNL     1      10.400   2.695  -1.131  1.00  0.00           O  
HETATM   57  C37 UNL     1      12.331   1.311  -1.017  1.00  0.00           C  
HETATM   58  O21 UNL     1      13.410   1.012  -1.831  1.00  0.00           O  
HETATM   59  C38 UNL     1      11.910   0.049  -0.279  1.00  0.00           C  
HETATM   60  O22 UNL     1      12.278  -1.111  -0.924  1.00  0.00           O  
HETATM   61  C39 UNL     1       6.323  -1.318  -0.231  1.00  0.00           C  
HETATM   62  O23 UNL     1       6.521  -2.718   0.019  1.00  0.00           O  
HETATM   63  C40 UNL     1       5.138  -1.239  -1.094  1.00  0.00           C  
HETATM   64  O24 UNL     1       5.119  -0.115  -1.815  1.00  0.00           O  
HETATM   65  C41 UNL     1       1.428   1.166  -0.526  1.00  0.00           C  
HETATM   66  O25 UNL     1       1.941   2.002   0.481  1.00  0.00           O  
HETATM   67  C42 UNL     1       0.561   1.957  -1.445  1.00  0.00           C  
HETATM   68  C43 UNL     1       0.057   1.236  -2.627  1.00  0.00           C  
HETATM   69  C44 UNL     1       0.286   2.223  -3.816  1.00  0.00           C  
HETATM   70  C45 UNL     1      -1.421   0.914  -2.668  1.00  0.00           C  
HETATM   71  C46 UNL     1      -2.284   2.112  -2.480  1.00  0.00           C  
HETATM   72  C47 UNL     1      -3.478   2.016  -1.625  1.00  0.00           C  
HETATM   73  C48 UNL     1      -3.398   0.949  -0.579  1.00  0.00           C  
HETATM   74  C49 UNL     1      -2.374   1.410   0.440  1.00  0.00           C  
HETATM   75  C50 UNL     1      -4.600   0.632   0.158  1.00  0.00           C  
HETATM   76  C51 UNL     1      -5.888   0.264  -0.454  1.00  0.00           C  
HETATM   77  C52 UNL     1      -6.748   1.399  -0.921  1.00  0.00           C  
HETATM   78  H1  UNL     1      -6.929   1.642   3.210  1.00  0.00           H  
HETATM   79  H2  UNL     1      -7.122   2.150   1.542  1.00  0.00           H  
HETATM   80  H3  UNL     1      -8.296   1.008   2.272  1.00  0.00           H  
HETATM   81  H4  UNL     1      -8.615  -0.627   0.600  1.00  0.00           H  
HETATM   82  H5  UNL     1      -7.739  -2.006   1.384  1.00  0.00           H  
HETATM   83  H6  UNL     1      -6.864  -2.785  -0.758  1.00  0.00           H  
HETATM   84  H7  UNL     1      -7.616  -1.453  -1.634  1.00  0.00           H  
HETATM   85  H8  UNL     1      -8.664  -3.614  -1.756  1.00  0.00           H  
HETATM   86  H9  UNL     1     -10.138  -4.396   0.095  1.00  0.00           H  
HETATM   87  H10 UNL     1      -8.374  -4.634   0.204  1.00  0.00           H  
HETATM   88  H11 UNL     1      -9.210  -3.376   1.236  1.00  0.00           H  
HETATM   89  H12 UNL     1      -9.973  -1.899  -2.447  1.00  0.00           H  
HETATM   90  H13 UNL     1     -10.963  -3.099  -1.516  1.00  0.00           H  
HETATM   91  H14 UNL     1     -11.230  -2.308   0.917  1.00  0.00           H  
HETATM   92  H15 UNL     1     -12.787   0.831   1.782  1.00  0.00           H  
HETATM   93  H16 UNL     1     -11.919   2.942   1.089  1.00  0.00           H  
HETATM   94  H17 UNL     1     -10.938   2.185   2.411  1.00  0.00           H  
HETATM   95  H18 UNL     1     -10.236   2.675  -0.292  1.00  0.00           H  
HETATM   96  H19 UNL     1     -11.660   0.912  -1.090  1.00  0.00           H  
HETATM   97  H20 UNL     1     -14.143   1.912  -0.465  1.00  0.00           H  
HETATM   98  H21 UNL     1     -14.462   0.091  -0.342  1.00  0.00           H  
HETATM   99  H22 UNL     1     -14.227  -0.760  -2.228  1.00  0.00           H  
HETATM  100  H23 UNL     1     -13.280  -2.343  -0.193  1.00  0.00           H  
HETATM  101  H24 UNL     1     -14.472  -0.890   1.402  1.00  0.00           H  
HETATM  102  H25 UNL     1      -3.710  -0.585   1.727  1.00  0.00           H  
HETATM  103  H26 UNL     1      -2.296  -1.661   0.304  1.00  0.00           H  
HETATM  104  H27 UNL     1      -3.695  -2.267  -0.598  1.00  0.00           H  
HETATM  105  H28 UNL     1      -3.948  -0.491  -1.970  1.00  0.00           H  
HETATM  106  H29 UNL     1      -2.223  -1.030  -3.035  1.00  0.00           H  
HETATM  107  H30 UNL     1      -0.544  -1.247  -0.577  1.00  0.00           H  
HETATM  108  H31 UNL     1      -1.212  -2.370  -1.706  1.00  0.00           H  
HETATM  109  H32 UNL     1       0.275  -2.009  -3.341  1.00  0.00           H  
HETATM  110  H33 UNL     1       1.249  -1.786  -1.905  1.00  0.00           H  
HETATM  111  H34 UNL     1       0.818  -0.030  -4.139  1.00  0.00           H  
HETATM  112  H35 UNL     1       2.516   1.358  -3.209  1.00  0.00           H  
HETATM  113  H36 UNL     1       2.879  -0.390  -3.215  1.00  0.00           H  
HETATM  114  H37 UNL     1       3.401   1.256  -1.099  1.00  0.00           H  
HETATM  115  H38 UNL     1       4.538  -1.166   0.741  1.00  0.00           H  
HETATM  116  H39 UNL     1       5.706   1.444   1.487  1.00  0.00           H  
HETATM  117  H40 UNL     1       5.319   0.055   3.425  1.00  0.00           H  
HETATM  118  H41 UNL     1       3.926   1.019   2.939  1.00  0.00           H  
HETATM  119  H42 UNL     1       4.295  -1.740   3.050  1.00  0.00           H  
HETATM  120  H43 UNL     1       6.234  -1.366   1.857  1.00  0.00           H  
HETATM  121  H44 UNL     1       7.812  -1.434   2.649  1.00  0.00           H  
HETATM  122  H45 UNL     1       7.711  -0.690   5.171  1.00  0.00           H  
HETATM  123  H46 UNL     1      10.018   1.328   5.155  1.00  0.00           H  
HETATM  124  H47 UNL     1       9.540   0.302   6.529  1.00  0.00           H  
HETATM  125  H48 UNL     1       7.799   1.397   6.895  1.00  0.00           H  
HETATM  126  H49 UNL     1      10.235  -1.406   5.228  1.00  0.00           H  
HETATM  127  H50 UNL     1       9.208  -3.164   3.550  1.00  0.00           H  
HETATM  128  H51 UNL     1      11.367  -0.575   3.423  1.00  0.00           H  
HETATM  129  H52 UNL     1      11.251  -2.267   1.743  1.00  0.00           H  
HETATM  130  H53 UNL     1       9.923   0.676   2.053  1.00  0.00           H  
HETATM  131  H54 UNL     1      10.320   1.114   0.576  1.00  0.00           H  
HETATM  132  H55 UNL     1      10.952  -0.205  -2.651  1.00  0.00           H  
HETATM  133  H56 UNL     1       8.658   1.782  -3.000  1.00  0.00           H  
HETATM  134  H57 UNL     1       9.884   1.309  -4.253  1.00  0.00           H  
HETATM  135  H58 UNL     1       8.734  -0.392  -4.578  1.00  0.00           H  
HETATM  136  H59 UNL     1      11.556   2.355  -2.791  1.00  0.00           H  
HETATM  137  H60 UNL     1       9.458   2.452  -1.213  1.00  0.00           H  
HETATM  138  H61 UNL     1      12.603   2.066  -0.256  1.00  0.00           H  
HETATM  139  H62 UNL     1      13.192   0.189  -2.363  1.00  0.00           H  
HETATM  140  H63 UNL     1      12.432   0.058   0.701  1.00  0.00           H  
HETATM  141  H64 UNL     1      11.662  -1.832  -0.577  1.00  0.00           H  
HETATM  142  H65 UNL     1       7.206  -0.967  -0.845  1.00  0.00           H  
HETATM  143  H66 UNL     1       6.455  -2.877   0.996  1.00  0.00           H  
HETATM  144  H67 UNL     1       4.832  -2.184  -1.484  1.00  0.00           H  
HETATM  145  H68 UNL     1       5.230  -0.183  -2.775  1.00  0.00           H  
HETATM  146  H69 UNL     1       0.895   0.380  -0.027  1.00  0.00           H  
HETATM  147  H70 UNL     1       2.049   2.923   0.096  1.00  0.00           H  
HETATM  148  H71 UNL     1       1.274   2.769  -1.844  1.00  0.00           H  
HETATM  149  H72 UNL     1      -0.142   2.563  -0.862  1.00  0.00           H  
HETATM  150  H73 UNL     1       1.178   2.825  -3.675  1.00  0.00           H  
HETATM  151  H74 UNL     1      -0.583   2.849  -3.991  1.00  0.00           H  
HETATM  152  H75 UNL     1       0.445   1.620  -4.760  1.00  0.00           H  
HETATM  153  H76 UNL     1      -1.523   0.776  -3.827  1.00  0.00           H  
HETATM  154  H77 UNL     1      -1.658   2.957  -2.054  1.00  0.00           H  
HETATM  155  H78 UNL     1      -2.636   2.585  -3.458  1.00  0.00           H  
HETATM  156  H79 UNL     1      -4.342   1.712  -2.294  1.00  0.00           H  
HETATM  157  H80 UNL     1      -3.766   3.009  -1.238  1.00  0.00           H  
HETATM  158  H81 UNL     1      -1.404   0.923   0.317  1.00  0.00           H  
HETATM  159  H82 UNL     1      -2.353   2.520   0.517  1.00  0.00           H  
HETATM  160  H83 UNL     1      -2.700   1.105   1.466  1.00  0.00           H  
HETATM  161  H84 UNL     1      -4.790   1.371   0.955  1.00  0.00           H  
HETATM  162  H85 UNL     1      -5.863  -0.487  -1.249  1.00  0.00           H  
HETATM  163  H86 UNL     1      -6.322   2.402  -0.654  1.00  0.00           H  
HETATM  164  H87 UNL     1      -6.856   1.357  -2.058  1.00  0.00           H  
HETATM  165  H88 UNL     1      -7.803   1.346  -0.593  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3
CONECT    3    4   21   76
CONECT    4    5   81   82
CONECT    5    6   83   84
CONECT    6    7    8   85
CONECT    7   86   87   88
CONECT    8    9   89   90
CONECT    9   10
CONECT   10   11   19   91
CONECT   11   12
CONECT   12   13   15   92
CONECT   13   14   93   94
CONECT   14   95
CONECT   15   16   17   96
CONECT   16   97
CONECT   17   18   19   98
CONECT   18   99
CONECT   19   20  100
CONECT   20  101
CONECT   21   22
CONECT   22   23   75  102
CONECT   23   24  103  104
CONECT   24   25   73  105
CONECT   25   26   70  106
CONECT   26   27  107  108
CONECT   27   28  109  110
CONECT   28   29   68  111
CONECT   29   30  112  113
CONECT   30   31   65  114
CONECT   31   32
CONECT   32   33   63  115
CONECT   33   34
CONECT   34   35   37  116
CONECT   35   36  117  118
CONECT   36  119
CONECT   37   38   61  120
CONECT   38   39
CONECT   39   40   48  121
CONECT   40   41
CONECT   41   42   44  122
CONECT   42   43  123  124
CONECT   43  125
CONECT   44   45   46  126
CONECT   45  127
CONECT   46   47   48  128
CONECT   47  129
CONECT   48   49  130
CONECT   49   50
CONECT   50   51   59  131
CONECT   51   52
CONECT   52   53   55  132
CONECT   53   54  133  134
CONECT   54  135
CONECT   55   56   57  136
CONECT   56  137
CONECT   57   58   59  138
CONECT   58  139
CONECT   59   60  140
CONECT   60  141
CONECT   61   62   63  142
CONECT   62  143
CONECT   63   64  144
CONECT   64  145
CONECT   65   66   67  146
CONECT   66  147
CONECT   67   68  148  149
CONECT   68   69   70
CONECT   69  150  151  152
CONECT   70   71  153
CONECT   71   72  154  155
CONECT   72   73  156  157
CONECT   73   74   75
CONECT   74  158  159  160
CONECT   75   76  161
CONECT   76   77  162
CONECT   77  163  164  165
END
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SMILES for HMDB0040665 (Capsicoside C)

COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C
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INCHI for HMDB0040665 (Capsicoside C)

InChI=1S/C52H88O25/c1-20(19-69-46-41(65)37(61)34(58)29(15-53)71-46)8-11-52(68-5)21(2)33-28(77-52)13-25-23-7-6-22-12-27(26(57)14-51(22,4)24(23)9-10-50(25,33)3)70-47-43(67)40(64)44(32(18-56)74-47)75-49-45(39(63)36(60)31(17-55)73-49)76-48-42(66)38(62)35(59)30(16-54)72-48/h20-49,53-67H,6-19H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-trans-p-CoumaroylrotundateHMDB
Ethanol, magnesium saltHMDB
Ethanol, magnesium salt (2:1)HMDB
Magnesium ethanolateHMDB
Magnesium ethoxideHMDB
Magnesium ethylateHMDB
Chemical FormulaC52H88O25
Average Molecular Weight1113.2401
Monoisotopic Molecular Weight1112.561468366
IUPAC Name2-(4-{16-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-(4-{16-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number160219-66-9
SMILES
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C
InChI Identifier
InChI=1S/C52H88O25/c1-20(19-69-46-41(65)37(61)34(58)29(15-53)71-46)8-11-52(68-5)21(2)33-28(77-52)13-25-23-7-6-22-12-27(26(57)14-51(22,4)24(23)9-10-50(25,33)3)70-47-43(67)40(64)44(32(18-56)74-47)75-49-45(39(63)36(60)31(17-55)73-49)76-48-42(66)38(62)35(59)30(16-54)72-48/h20-49,53-67H,6-19H2,1-5H3
InChI KeyCKNKYVMVZPUAOQ-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Diterpene glycoside
  • Furostane-skeleton
  • Oligosaccharide
  • Diterpenoid
  • 2-hydroxysteroid
  • Hydroxysteroid
  • Terpene glycoside
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Fatty acyl
  • Oxane
  • Cyclic alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020460
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75225104
PDB IDNot Available
ChEBI ID192888
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.