Hmdb loader

Showing metabocard for Capsicosin (HMDB0031354)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:31 UTC
Update Date2022-03-07 02:52:56 UTC
HMDB IDHMDB0031354
Secondary Accession Numbers
  • HMDB31354
Metabolite Identification
Common NameCapsicosin
DescriptionCapsicosin 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 Capsicosin.
Structure
Data?1563862113
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031354 (Capsicosin)


  Mrv0541 05061305532D          

 86 96  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0031354 (Capsicosin)

HMDB0031354
     RDKit          3D
Capsicosin
180190  0  0  0  0  0  0  0  0999 V2000
   17.0614    2.5105    3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4836    2.4146    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2825    3.2805    1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3764    2.6299    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8320    1.3575    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7954    0.6999    1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0957    0.9971    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6990    1.7146    1.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6523    0.9391    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2852    1.4877    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3654   -2.7888   -4.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -3.1816   -5.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1484   -3.0965    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8957   -3.4459    1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4120   -4.8399    1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1763   -5.2237    2.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9619   -2.4651    2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7024   -3.0254    3.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031354 (Capsicosin)


  Mrv0541 05061305532D          

 86 96  0  0  0  0            999 V2000
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   22.5496    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5424    5.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9329   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1618    1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0962    4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9957    4.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7740    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2726    3.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6254    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4037   -0.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0159   -2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3207    0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3862   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7085    2.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8849    2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9024    3.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8018    3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5801   -0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5146    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4562    1.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4419    5.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8324   -0.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0684    0.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4140    2.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0815   -4.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3732    3.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9127    6.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3032    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9854    1.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4665    4.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8193    4.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5976    0.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3111    4.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3973    3.5653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8570   -1.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4693   -2.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3557    2.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3485    4.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7390   -1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9679    0.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1268    0.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6910    1.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2098   -1.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0788    3.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4315    3.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0031354

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-61)80-54)84-50-42(71)39(68)35(64)29(14-58)77-50/h20-54,58-74H,5-19H2,1-4H3

> <INCHI_KEY>
RZWGPDBWOSUYCQ-UHFFFAOYSA-N

> <FORMULA>
C57H94O29

> <MOLECULAR_WEIGHT>
1243.3389

> <EXACT_MASS>
1242.588077046

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
128.6565838247654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-4.596196899999998

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.086049918911382

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.675276172507786

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542498536981

> <JCHEM_POLAR_SURFACE_AREA>
454.67000000000024

> <JCHEM_REFRACTIVITY>
282.8439

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031354 (Capsicosin)

HMDB0031354
     RDKit          3D
Capsicosin
180190  0  0  0  0  0  0  0  0999 V2000
   17.0614    2.5105    3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4836    2.4146    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2825    3.2805    1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3764    2.6299    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8320    1.3575    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7954    0.6999    1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0957    0.9971    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6990    1.7146    1.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6523    0.9391    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2852    1.4877    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    1.1097    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3491    0.5323    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772    1.0315    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404    0.7412    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699   -0.7699    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -1.1735    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -1.6597   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -0.9355   -1.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -1.6972   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -1.7899   -2.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -2.6958   -3.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -2.7888   -4.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -3.1816   -5.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -2.5289   -2.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -2.5876   -3.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -1.2138   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -1.1802   -0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -0.1191   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -0.5325   -1.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814   -1.3907   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950   -1.7875   -1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064   -2.6788   -1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -0.8067    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    0.1889    0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0035   -0.0665    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0322    0.7515    2.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0044    2.0969    1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5410    2.8723    2.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576    4.2455    2.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6415    2.4136    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7056    2.5852   -0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7032    1.4242   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8773    1.8101    0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8066    2.3965   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9524    3.7504    0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8987    4.3999   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8732    5.8812   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7930    6.5574   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2773    3.8532   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8834    3.3306   -1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1199    2.7176    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3091    2.0877    0.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1409    1.7377   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6914    1.2913   -1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2782    0.0198    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2032   -0.7971    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5817   -1.9032    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1484   -3.0965    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8957   -3.4459    1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4120   -4.8399    1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1763   -5.2237    2.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9619   -2.4651    2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7024   -3.0254    3.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9057   -2.1917    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7052   -3.3423    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0590   -1.9520   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3104   -2.9986   -1.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -0.3053    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    0.4092    2.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    0.6351    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863    1.7002   -0.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -1.1680   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0031354 (Capsicosin)

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       8.032  -6.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.454  -7.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.047  -6.825   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.248   3.518   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.096  11.059   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.491  -0.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.790   0.587   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.948   2.802   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.401   4.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.942   9.772   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.337  -1.416   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.944   1.873   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.795   1.515   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      42.093   6.181   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.479   9.862   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.875  -1.327   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.635   3.249   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      41.246   7.467   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.325   8.575   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.178   0.318   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      39.709   7.378   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      36.634   7.199   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.487  -1.058   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.030  -3.989   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.332   1.605   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.721  -2.613   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.789   4.536   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.252   4.446   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      39.018   6.002   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      35.097   7.109   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.950  -1.148   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.492  -4.079   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.561   3.070   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      43.785   3.607   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      32.558  10.969   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      23.954  -0.219   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      39.328   0.676   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      30.639   4.178   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      24.419  -8.208   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      43.630   6.270   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      37.170  11.238   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      28.566   0.049   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      39.173   3.339   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      41.937   8.844   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      38.863   8.665   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      34.716   0.407   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      39.781   8.916   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      38.075   6.655   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      33.333  -2.345   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      28.876  -5.276   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      11.615  -4.193   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      39.864   4.715   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      34.251   8.396   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      25.646  -2.792   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      35.407   1.784   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      30.103   0.139   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      33.023   2.981   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      30.258  -2.524   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      37.480   5.912   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      34.405   5.733   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   55                                                            
CONECT    4   56                                                            
CONECT    5    6   22                                                       
CONECT    6    5   23                                                       
CONECT    7   10   20                                                       
CONECT    8    9   24                                                       
CONECT    9    8   55                                                       
CONECT   10    7   57                                                       
CONECT   11   22   27                                                       
CONECT   12   25   28                                                       
CONECT   13   26   56                                                       
CONECT   14   29   58                                                       
CONECT   15   30   59                                                       
CONECT   16   31   60                                                       
CONECT   17   32   61                                                       
CONECT   18   33   62                                                       
CONECT   19   20   75                                                       
CONECT   20    1    7   19                                                  
CONECT   21    2   34   57                                                  
CONECT   22    5   11   56                                                  
CONECT   23    6   24   25                                                  
CONECT   24    8   23   56                                                  
CONECT   25   12   23   55                                                  
CONECT   26   13   27   63                                                  
CONECT   27   11   26   76                                                  
CONECT   28   12   34   86                                                  
CONECT   29   14   35   77                                                  
CONECT   30   15   36   78                                                  
CONECT   31   16   37   79                                                  
CONECT   32   17   38   80                                                  
CONECT   33   18   46   81                                                  
CONECT   34   21   28   55                                                  
CONECT   35   29   39   64                                                  
CONECT   36   30   40   65                                                  
CONECT   37   31   47   66                                                  
CONECT   38   32   48   67                                                  
CONECT   39   35   42   68                                                  
CONECT   40   36   43   69                                                  
CONECT   41   44   46   70                                                  
CONECT   42   39   50   71                                                  
CONECT   43   40   51   72                                                  
CONECT   44   41   52   73                                                  
CONECT   45   47   53   74                                                  
CONECT   46   33   41   82                                                  
CONECT   47   37   45   83                                                  
CONECT   48   38   49   84                                                  
CONECT   49   48   54   85                                                  
CONECT   50   42   77   84                                                  
CONECT   51   43   78   85                                                  
CONECT   52   44   81   83                                                  
CONECT   53   45   76   79                                                  
CONECT   54   49   80   82                                                  
CONECT   55    3    9   25   34                                             
CONECT   56    4   13   22   24                                             
CONECT   57   10   21   75   86                                             
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   26                                                            
CONECT   64   35                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   44                                                            
CONECT   74   45                                                            
CONECT   75   19   57                                                       
CONECT   76   27   53                                                       
CONECT   77   29   50                                                       
CONECT   78   30   51                                                       
CONECT   79   31   53                                                       
CONECT   80   32   54                                                       
CONECT   81   33   52                                                       
CONECT   82   46   54                                                       
CONECT   83   47   52                                                       
CONECT   84   48   50                                                       
CONECT   85   49   51                                                       
CONECT   86   28   57                                                       
MASTER        0    0    0    0    0    0    0    0   86    0  192    0
END
Download

3D PDB for HMDB0031354 (Capsicosin)

COMPND    HMDB0031354
HETATM    1  C1  UNL     1      17.061   2.510   3.164  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.484   2.415   1.767  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.283   3.280   1.562  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.376   2.630   0.559  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.832   1.357   1.165  1.00  0.00           C  
HETATM    6  O1  UNL     1      14.795   0.700   1.879  1.00  0.00           O  
HETATM    7  C6  UNL     1      16.096   0.997   1.412  1.00  0.00           C  
HETATM    8  O2  UNL     1      12.699   1.715   1.918  1.00  0.00           O  
HETATM    9  C7  UNL     1      11.652   0.939   1.533  1.00  0.00           C  
HETATM   10  C8  UNL     1      10.285   1.488   1.554  1.00  0.00           C  
HETATM   11  C9  UNL     1       9.680   1.110   0.214  1.00  0.00           C  
HETATM   12  C10 UNL     1       8.349   0.532   0.222  1.00  0.00           C  
HETATM   13  C11 UNL     1       7.477   1.032   1.371  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.040   0.741   0.986  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.870  -0.770   0.915  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.452  -1.173   0.706  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.045  -1.660  -0.615  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.989  -0.935  -1.164  1.00  0.00           O  
HETATM   19  C16 UNL     1       1.881  -1.697  -1.431  1.00  0.00           C  
HETATM   20  O4  UNL     1       1.606  -1.790  -2.796  1.00  0.00           O  
HETATM   21  C17 UNL     1       0.641  -2.696  -3.105  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.365  -2.789  -4.596  1.00  0.00           C  
HETATM   23  O5  UNL     1       1.533  -3.182  -5.278  1.00  0.00           O  
HETATM   24  C19 UNL     1      -0.577  -2.529  -2.295  1.00  0.00           C  
HETATM   25  O6  UNL     1      -1.679  -2.588  -3.147  1.00  0.00           O  
HETATM   26  C20 UNL     1      -0.554  -1.214  -1.526  1.00  0.00           C  
HETATM   27  O7  UNL     1      -1.739  -1.180  -0.839  1.00  0.00           O  
HETATM   28  C21 UNL     1      -2.560  -0.119  -1.166  1.00  0.00           C  
HETATM   29  O8  UNL     1      -3.717  -0.532  -1.832  1.00  0.00           O  
HETATM   30  C22 UNL     1      -4.481  -1.391  -1.073  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.695  -1.788  -1.860  1.00  0.00           C  
HETATM   32  O9  UNL     1      -6.506  -2.679  -1.146  1.00  0.00           O  
HETATM   33  C24 UNL     1      -4.899  -0.807   0.242  1.00  0.00           C  
HETATM   34  O10 UNL     1      -5.844   0.189   0.183  1.00  0.00           O  
HETATM   35  C25 UNL     1      -7.003  -0.066   0.904  1.00  0.00           C  
HETATM   36  O11 UNL     1      -7.032   0.751   2.050  1.00  0.00           O  
HETATM   37  C26 UNL     1      -7.004   2.097   1.713  1.00  0.00           C  
HETATM   38  C27 UNL     1      -7.541   2.872   2.880  1.00  0.00           C  
HETATM   39  O12 UNL     1      -7.558   4.246   2.649  1.00  0.00           O  
HETATM   40  C28 UNL     1      -7.642   2.414   0.418  1.00  0.00           C  
HETATM   41  O13 UNL     1      -6.706   2.585  -0.596  1.00  0.00           O  
HETATM   42  C29 UNL     1      -8.703   1.424  -0.038  1.00  0.00           C  
HETATM   43  O14 UNL     1      -9.877   1.810   0.567  1.00  0.00           O  
HETATM   44  C30 UNL     1     -10.807   2.396  -0.267  1.00  0.00           C  
HETATM   45  O15 UNL     1     -10.952   3.750   0.135  1.00  0.00           O  
HETATM   46  C31 UNL     1     -11.899   4.400  -0.672  1.00  0.00           C  
HETATM   47  C32 UNL     1     -11.873   5.881  -0.348  1.00  0.00           C  
HETATM   48  O16 UNL     1     -12.793   6.557  -1.125  1.00  0.00           O  
HETATM   49  C33 UNL     1     -13.277   3.853  -0.377  1.00  0.00           C  
HETATM   50  O17 UNL     1     -13.883   3.331  -1.534  1.00  0.00           O  
HETATM   51  C34 UNL     1     -13.120   2.718   0.609  1.00  0.00           C  
HETATM   52  O18 UNL     1     -14.309   2.088   0.909  1.00  0.00           O  
HETATM   53  C35 UNL     1     -12.141   1.738  -0.062  1.00  0.00           C  
HETATM   54  O19 UNL     1     -12.691   1.291  -1.269  1.00  0.00           O  
HETATM   55  C36 UNL     1      -8.278   0.020   0.129  1.00  0.00           C  
HETATM   56  O20 UNL     1      -9.203  -0.797   0.797  1.00  0.00           O  
HETATM   57  C37 UNL     1      -9.582  -1.903   0.085  1.00  0.00           C  
HETATM   58  O21 UNL     1      -9.148  -3.096   0.680  1.00  0.00           O  
HETATM   59  C38 UNL     1      -9.896  -3.446   1.796  1.00  0.00           C  
HETATM   60  C39 UNL     1     -10.412  -4.840   1.627  1.00  0.00           C  
HETATM   61  O22 UNL     1     -11.176  -5.224   2.741  1.00  0.00           O  
HETATM   62  C40 UNL     1     -10.962  -2.465   2.161  1.00  0.00           C  
HETATM   63  O23 UNL     1     -11.702  -3.025   3.206  1.00  0.00           O  
HETATM   64  C41 UNL     1     -11.906  -2.192   1.009  1.00  0.00           C  
HETATM   65  O24 UNL     1     -12.705  -3.342   0.876  1.00  0.00           O  
HETATM   66  C42 UNL     1     -11.059  -1.952  -0.212  1.00  0.00           C  
HETATM   67  O25 UNL     1     -11.310  -2.999  -1.121  1.00  0.00           O  
HETATM   68  C43 UNL     1      -3.649  -0.305   1.005  1.00  0.00           C  
HETATM   69  O26 UNL     1      -4.043   0.409   2.119  1.00  0.00           O  
HETATM   70  C44 UNL     1      -2.922   0.635   0.073  1.00  0.00           C  
HETATM   71  O27 UNL     1      -3.786   1.700  -0.184  1.00  0.00           O  
HETATM   72  C45 UNL     1       0.696  -1.168  -0.670  1.00  0.00           C  
HETATM   73  O28 UNL     1       0.477  -2.001   0.425  1.00  0.00           O  
HETATM   74  C46 UNL     1       5.113  -1.824  -1.660  1.00  0.00           C  
HETATM   75  O29 UNL     1       4.569  -1.498  -2.900  1.00  0.00           O  
HETATM   76  C47 UNL     1       6.365  -1.040  -1.424  1.00  0.00           C  
HETATM   77  C48 UNL     1       6.836  -1.395  -0.036  1.00  0.00           C  
HETATM   78  C49 UNL     1       6.793  -2.906   0.091  1.00  0.00           C  
HETATM   79  C50 UNL     1       8.229  -0.964   0.257  1.00  0.00           C  
HETATM   80  C51 UNL     1       9.216  -1.593  -0.724  1.00  0.00           C  
HETATM   81  C52 UNL     1      10.590  -1.192  -0.152  1.00  0.00           C  
HETATM   82  C53 UNL     1      10.755   0.250  -0.474  1.00  0.00           C  
HETATM   83  C54 UNL     1      10.624   0.421  -1.976  1.00  0.00           C  
HETATM   84  C55 UNL     1      11.919   0.934   0.009  1.00  0.00           C  
HETATM   85  C56 UNL     1      13.288   0.500  -0.003  1.00  0.00           C  
HETATM   86  C57 UNL     1      13.622  -0.901   0.295  1.00  0.00           C  
HETATM   87  H1  UNL     1      16.272   2.535   3.919  1.00  0.00           H  
HETATM   88  H2  UNL     1      17.726   1.608   3.271  1.00  0.00           H  
HETATM   89  H3  UNL     1      17.749   3.380   3.191  1.00  0.00           H  
HETATM   90  H4  UNL     1      17.284   2.750   1.071  1.00  0.00           H  
HETATM   91  H5  UNL     1      15.605   4.253   1.136  1.00  0.00           H  
HETATM   92  H6  UNL     1      14.722   3.373   2.508  1.00  0.00           H  
HETATM   93  H7  UNL     1      14.871   2.411  -0.402  1.00  0.00           H  
HETATM   94  H8  UNL     1      13.497   3.272   0.326  1.00  0.00           H  
HETATM   95  H9  UNL     1      16.773   0.240   1.831  1.00  0.00           H  
HETATM   96  H10 UNL     1      16.141   0.930   0.300  1.00  0.00           H  
HETATM   97  H11 UNL     1      11.755  -0.081   1.953  1.00  0.00           H  
HETATM   98  H12 UNL     1       9.728   1.039   2.399  1.00  0.00           H  
HETATM   99  H13 UNL     1      10.293   2.576   1.735  1.00  0.00           H  
HETATM  100  H14 UNL     1       9.674   2.067  -0.391  1.00  0.00           H  
HETATM  101  H15 UNL     1       7.799   0.865  -0.710  1.00  0.00           H  
HETATM  102  H16 UNL     1       7.665   0.411   2.295  1.00  0.00           H  
HETATM  103  H17 UNL     1       7.603   2.104   1.540  1.00  0.00           H  
HETATM  104  H18 UNL     1       5.715   1.265   0.092  1.00  0.00           H  
HETATM  105  H19 UNL     1       5.400   1.105   1.830  1.00  0.00           H  
HETATM  106  H20 UNL     1       6.180  -1.124   1.942  1.00  0.00           H  
HETATM  107  H21 UNL     1       4.135  -1.880   1.532  1.00  0.00           H  
HETATM  108  H22 UNL     1       3.832  -0.253   0.935  1.00  0.00           H  
HETATM  109  H23 UNL     1       3.636  -2.710  -0.500  1.00  0.00           H  
HETATM  110  H24 UNL     1       2.074  -2.735  -1.106  1.00  0.00           H  
HETATM  111  H25 UNL     1       1.087  -3.712  -2.854  1.00  0.00           H  
HETATM  112  H26 UNL     1      -0.045  -1.845  -5.013  1.00  0.00           H  
HETATM  113  H27 UNL     1      -0.386  -3.579  -4.799  1.00  0.00           H  
HETATM  114  H28 UNL     1       2.063  -3.813  -4.762  1.00  0.00           H  
HETATM  115  H29 UNL     1      -0.632  -3.317  -1.516  1.00  0.00           H  
HETATM  116  H30 UNL     1      -2.209  -3.381  -2.883  1.00  0.00           H  
HETATM  117  H31 UNL     1      -0.500  -0.347  -2.216  1.00  0.00           H  
HETATM  118  H32 UNL     1      -2.051   0.546  -1.878  1.00  0.00           H  
HETATM  119  H33 UNL     1      -3.903  -2.328  -0.891  1.00  0.00           H  
HETATM  120  H34 UNL     1      -5.398  -2.380  -2.780  1.00  0.00           H  
HETATM  121  H35 UNL     1      -6.261  -0.932  -2.277  1.00  0.00           H  
HETATM  122  H36 UNL     1      -5.970  -3.468  -0.884  1.00  0.00           H  
HETATM  123  H37 UNL     1      -5.289  -1.628   0.873  1.00  0.00           H  
HETATM  124  H38 UNL     1      -6.912  -1.090   1.323  1.00  0.00           H  
HETATM  125  H39 UNL     1      -5.911   2.364   1.626  1.00  0.00           H  
HETATM  126  H40 UNL     1      -8.571   2.557   3.163  1.00  0.00           H  
HETATM  127  H41 UNL     1      -6.931   2.732   3.800  1.00  0.00           H  
HETATM  128  H42 UNL     1      -7.631   4.730   3.529  1.00  0.00           H  
HETATM  129  H43 UNL     1      -8.147   3.408   0.523  1.00  0.00           H  
HETATM  130  H44 UNL     1      -6.098   3.345  -0.350  1.00  0.00           H  
HETATM  131  H45 UNL     1      -8.833   1.643  -1.142  1.00  0.00           H  
HETATM  132  H46 UNL     1     -10.485   2.462  -1.329  1.00  0.00           H  
HETATM  133  H47 UNL     1     -11.636   4.292  -1.740  1.00  0.00           H  
HETATM  134  H48 UNL     1     -10.876   6.327  -0.532  1.00  0.00           H  
HETATM  135  H49 UNL     1     -12.165   6.065   0.715  1.00  0.00           H  
HETATM  136  H50 UNL     1     -12.880   6.166  -2.039  1.00  0.00           H  
HETATM  137  H51 UNL     1     -13.938   4.614   0.103  1.00  0.00           H  
HETATM  138  H52 UNL     1     -14.873   3.319  -1.377  1.00  0.00           H  
HETATM  139  H53 UNL     1     -12.657   3.073   1.526  1.00  0.00           H  
HETATM  140  H54 UNL     1     -14.721   2.585   1.686  1.00  0.00           H  
HETATM  141  H55 UNL     1     -12.117   0.870   0.625  1.00  0.00           H  
HETATM  142  H56 UNL     1     -13.515   0.770  -1.112  1.00  0.00           H  
HETATM  143  H57 UNL     1      -8.106  -0.472  -0.849  1.00  0.00           H  
HETATM  144  H58 UNL     1      -9.067  -1.866  -0.896  1.00  0.00           H  
HETATM  145  H59 UNL     1      -9.177  -3.477   2.658  1.00  0.00           H  
HETATM  146  H60 UNL     1      -9.533  -5.532   1.633  1.00  0.00           H  
HETATM  147  H61 UNL     1     -10.957  -5.031   0.701  1.00  0.00           H  
HETATM  148  H62 UNL     1     -11.495  -6.159   2.609  1.00  0.00           H  
HETATM  149  H63 UNL     1     -10.513  -1.543   2.569  1.00  0.00           H  
HETATM  150  H64 UNL     1     -11.126  -2.976   4.021  1.00  0.00           H  
HETATM  151  H65 UNL     1     -12.568  -1.375   1.288  1.00  0.00           H  
HETATM  152  H66 UNL     1     -12.800  -3.650  -0.044  1.00  0.00           H  
HETATM  153  H67 UNL     1     -11.333  -0.977  -0.649  1.00  0.00           H  
HETATM  154  H68 UNL     1     -10.794  -2.759  -1.946  1.00  0.00           H  
HETATM  155  H69 UNL     1      -3.063  -1.212   1.233  1.00  0.00           H  
HETATM  156  H70 UNL     1      -3.759   1.360   2.105  1.00  0.00           H  
HETATM  157  H71 UNL     1      -2.021   0.977   0.632  1.00  0.00           H  
HETATM  158  H72 UNL     1      -3.507   2.450   0.385  1.00  0.00           H  
HETATM  159  H73 UNL     1       0.935  -0.174  -0.285  1.00  0.00           H  
HETATM  160  H74 UNL     1       0.526  -1.517   1.286  1.00  0.00           H  
HETATM  161  H75 UNL     1       5.432  -2.899  -1.762  1.00  0.00           H  
HETATM  162  H76 UNL     1       4.200  -0.596  -2.926  1.00  0.00           H  
HETATM  163  H77 UNL     1       6.148   0.031  -1.556  1.00  0.00           H  
HETATM  164  H78 UNL     1       7.115  -1.360  -2.143  1.00  0.00           H  
HETATM  165  H79 UNL     1       7.184  -3.372  -0.838  1.00  0.00           H  
HETATM  166  H80 UNL     1       7.461  -3.221   0.934  1.00  0.00           H  
HETATM  167  H81 UNL     1       5.802  -3.301   0.316  1.00  0.00           H  
HETATM  168  H82 UNL     1       8.499  -1.307   1.264  1.00  0.00           H  
HETATM  169  H83 UNL     1       9.081  -1.087  -1.715  1.00  0.00           H  
HETATM  170  H84 UNL     1       9.116  -2.679  -0.774  1.00  0.00           H  
HETATM  171  H85 UNL     1      11.323  -1.772  -0.705  1.00  0.00           H  
HETATM  172  H86 UNL     1      10.523  -1.420   0.922  1.00  0.00           H  
HETATM  173  H87 UNL     1      11.392   1.156  -2.338  1.00  0.00           H  
HETATM  174  H88 UNL     1       9.638   0.786  -2.290  1.00  0.00           H  
HETATM  175  H89 UNL     1      10.863  -0.519  -2.524  1.00  0.00           H  
HETATM  176  H90 UNL     1      11.864   2.012  -0.273  1.00  0.00           H  
HETATM  177  H91 UNL     1      13.814   0.812  -0.924  1.00  0.00           H  
HETATM  178  H92 UNL     1      13.773  -1.499  -0.642  1.00  0.00           H  
HETATM  179  H93 UNL     1      14.644  -0.913   0.784  1.00  0.00           H  
HETATM  180  H94 UNL     1      12.967  -1.426   1.014  1.00  0.00           H  
CONECT    1    2   87   88   89
CONECT    2    3    7   90
CONECT    3    4   91   92
CONECT    4    5   93   94
CONECT    5    6    8   85
CONECT    6    7
CONECT    7   95   96
CONECT    8    9
CONECT    9   10   84   97
CONECT   10   11   98   99
CONECT   11   12   82  100
CONECT   12   13   79  101
CONECT   13   14  102  103
CONECT   14   15  104  105
CONECT   15   16   77  106
CONECT   16   17  107  108
CONECT   17   18   74  109
CONECT   18   19
CONECT   19   20   72  110
CONECT   20   21
CONECT   21   22   24  111
CONECT   22   23  112  113
CONECT   23  114
CONECT   24   25   26  115
CONECT   25  116
CONECT   26   27   72  117
CONECT   27   28
CONECT   28   29   70  118
CONECT   29   30
CONECT   30   31   33  119
CONECT   31   32  120  121
CONECT   32  122
CONECT   33   34   68  123
CONECT   34   35
CONECT   35   36   55  124
CONECT   36   37
CONECT   37   38   40  125
CONECT   38   39  126  127
CONECT   39  128
CONECT   40   41   42  129
CONECT   41  130
CONECT   42   43   55  131
CONECT   43   44
CONECT   44   45   53  132
CONECT   45   46
CONECT   46   47   49  133
CONECT   47   48  134  135
CONECT   48  136
CONECT   49   50   51  137
CONECT   50  138
CONECT   51   52   53  139
CONECT   52  140
CONECT   53   54  141
CONECT   54  142
CONECT   55   56  143
CONECT   56   57
CONECT   57   58   66  144
CONECT   58   59
CONECT   59   60   62  145
CONECT   60   61  146  147
CONECT   61  148
CONECT   62   63   64  149
CONECT   63  150
CONECT   64   65   66  151
CONECT   65  152
CONECT   66   67  153
CONECT   67  154
CONECT   68   69   70  155
CONECT   69  156
CONECT   70   71  157
CONECT   71  158
CONECT   72   73  159
CONECT   73  160
CONECT   74   75   76  161
CONECT   75  162
CONECT   76   77  163  164
CONECT   77   78   79
CONECT   78  165  166  167
CONECT   79   80  168
CONECT   80   81  169  170
CONECT   81   82  171  172
CONECT   82   83   84
CONECT   83  173  174  175
CONECT   84   85  176
CONECT   85   86  177
CONECT   86  178  179  180
END
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SMILES for HMDB0031354 (Capsicosin)

CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1
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INCHI for HMDB0031354 (Capsicosin)

InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-61)80-54)84-50-42(71)39(68)35(64)29(14-58)77-50/h20-54,58-74H,5-19H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC57H94O29
Average Molecular Weight1243.3389
Monoisotopic Molecular Weight1242.588077046
IUPAC Name2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number54963-35-8
SMILES
CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-61)80-54)84-50-42(71)39(68)35(64)29(14-58)77-50/h20-54,58-74H,5-19H2,1-4H3
InChI KeyRZWGPDBWOSUYCQ-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
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • 2-hydroxysteroid
  • Hydroxysteroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Cyclic alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary alcohol
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point285 - 290 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.88 g/LALOGPS
logP-1ALOGPS
logP-4.6ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)11.68ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count29ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area454.67 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity282.84 m³·mol⁻¹ChemAxon
Polarizability128.66 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.26 minutes32390414
Predicted by Siyang on May 30, 202216.8601 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.05 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid464.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3097.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid192.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid159.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid237.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid179.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid520.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid593.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1176.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1138.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid516.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1611.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid395.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid415.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate473.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA562.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water348.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsicosin 10V, Positive-QTOFsplash10-01si-9150540401-34c4cf67353e7f3e31c22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsicosin 20V, Positive-QTOFsplash10-02aj-7121950403-01f369c2e5d5588de4592016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsicosin 40V, Positive-QTOFsplash10-02aj-7311940203-22f489ba5da4262d7f1c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsicosin 10V, Negative-QTOFsplash10-02ou-7490340200-0efa5e76656b9491ab792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsicosin 20V, Negative-QTOFsplash10-0230-4791531201-02893ef62a3a01fa899e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsicosin 40V, Negative-QTOFsplash10-003u-4911840201-25fe36b256f16ffd7d882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsicosin 10V, Negative-QTOFsplash10-0006-0190000000-4706f042df99724367c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsicosin 20V, Negative-QTOFsplash10-0006-5970110000-bd7e6cb3d7183042eed62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsicosin 40V, Negative-QTOFsplash10-0a4l-9502220101-3443bbdc51c5d3162f482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsicosin 10V, Positive-QTOFsplash10-00mo-3090400000-7be8feaddb11114ca1a32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsicosin 20V, Positive-QTOFsplash10-0007-5495540000-2ba12bb0982e2ff6949f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsicosin 40V, Positive-QTOFsplash10-0a4l-9633100001-fe21c6ea273255a3ba6f2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
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 IDFDB003420
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74029657
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1825821
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.