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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:48:20 UTC

Update Date

2021-09-26 23:15:11 UTC

HMDB ID

HMDB0258362

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Solamargine

Description

This compound has been identified in human blood as reported by (PMID: 31557052 ). Solamargine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Solamargine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241216442D          

 61 69  0  0  0  0            999 V2000
    5.3708    1.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    2.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    2.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    2.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3741    3.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034    2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524    3.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855    3.3140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    3.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    2.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    2.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -3.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -2.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -2.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554   -3.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -1.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270   -1.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554   -1.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415    1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803    1.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4557    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0882    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597   -0.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5987    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3741   -0.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107   -1.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270   -3.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 29  1  0  0  0  0
 22 23  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 43  1  0  0  0  0
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 57 58  1  0  0  0  0
 57 60  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

HMDB0258362
     RDKit          3D
Solamargine
134142  0  0  0  0  0  0  0  0999 V2000
   12.2194    0.1853    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7264    0.6558    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3652   -0.5697   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614   -0.2223   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2002    0.4035   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603    1.5311   -0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6835    1.6819    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    0.8226   -1.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704    0.3620   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2071    1.2219   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484    0.2579   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    0.4333   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    1.3301   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    1.4237   -1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    0.5331   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    0.6580   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    0.6068    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -0.4980    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191   -0.1356    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297   -0.5357    1.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -0.0662    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -0.7856    3.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -0.4279    4.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227   -0.3956    1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032   -0.7804    2.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6880    0.0774    2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8040    0.6765    3.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0113    1.3719    3.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9822    2.3857    4.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1689    0.4211    3.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4323    0.2404    5.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7748   -0.8985    3.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8883   -1.6518    2.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9803   -0.6094    2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7649    0.2068    1.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543   -1.4592    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592   -2.1245    0.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034   -0.7434   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    0.3038   -0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470    0.2783   -2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    1.4352   -2.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826    1.3124   -4.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    2.0891   -4.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    1.7599   -4.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5456    1.1890   -5.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8058    1.4362   -3.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5722    2.3947   -2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932    0.1102   -2.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666   -0.9183   -3.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    0.6164    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.6883    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -0.6933   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -1.9164   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -0.8679   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.6776   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380   -1.7538   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -1.1282   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -2.0905    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737   -0.8934   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3570   -0.6670   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862   -0.1809    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5409   -0.6739    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9618    0.9861    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2713   -0.0928    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6627    1.0743   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795   -1.3390    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2953   -1.0181   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1673   -1.0984   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    0.5758   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0589    2.4391   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263    2.6763    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4872    1.8568    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    0.1920   -2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054    1.9803   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474    1.8109   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    0.4445    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    0.9654    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.0309   -2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    2.3800   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    2.3124   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    1.6248   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -0.1404   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    1.5290    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    0.9723    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2376    1.0404    2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424   -0.5200    4.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220   -1.8718    3.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    0.2905    5.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7510    0.5498    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4389    0.9024    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1595    1.9076    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9992    2.8173    4.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6954    1.9498    5.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3129    3.2444    4.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0542    0.8341    3.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5539   -0.7289    5.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1368   -1.5033    4.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241216442D          

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M  END
> <DATABASE_ID>
HMDB0258362

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CN1

> <INCHI_IDENTIFIER>
InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3

> <INCHI_KEY>
MBWUSSKCCUMJHO-UHFFFAOYSA-N

> <FORMULA>
C45H73NO15

> <MOLECULAR_WEIGHT>
868.0588

> <EXACT_MASS>
867.498020671

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
96.81263182887847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.3911905436666674

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.373951471612841

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88593874237386

> <JCHEM_PKA_STRONGEST_BASIC>
9.53968073522942

> <JCHEM_POLAR_SURFACE_AREA>
238.47999999999993

> <JCHEM_REFRACTIVITY>
216.09930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258362
     RDKit          3D
Solamargine
134142  0  0  0  0  0  0  0  0999 V2000
   12.2194    0.1853    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7264    0.6558    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3652   -0.5697   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614   -0.2223   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2002    0.4035   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603    1.5311   -0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6835    1.6819    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    0.8226   -1.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1704    0.3620   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2071    1.2219   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484    0.2579   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    0.4333   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    1.3301   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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  O   UNK     0      10.025   3.114   0.000  0.00  0.00           O+0
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HETATM    3  C   UNK     0      11.434   4.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.679   4.934   0.000  0.00  0.00           C+0
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HETATM   40  O   UNK     0      -9.810  -5.829   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.144  -1.210   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.809  -0.440   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.475  -1.210   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.475  -2.750   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.809  -3.520   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.144  -2.750   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.476  -3.520   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.810  -2.750   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.809   1.100   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.544   2.101   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -9.423   1.415   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.603   2.406   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -12.051   1.880   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.231   2.868   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -8.511  -1.089   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -9.692  -0.102   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.137  -0.627   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.318   0.363   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -13.765  -0.163   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -11.407  -2.144   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -7.144  -7.369   0.000  0.00  0.00           O+0
CONECT    1    2   27                                                       
CONECT    2    1    3   23   25                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   13   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26   29                                             
CONECT   21   20                                                            
CONECT   22    5   23                                                       
CONECT   23    2   22                                                       
CONECT   24   25                                                            
CONECT   25    2   24   26                                                  
CONECT   26   20   25   27                                                  
CONECT   27    1   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   16   20   28                                                  
CONECT   30   11   31                                                       
CONECT   31   30   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   49                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   36   38   45                                                  
CONECT   38   37   39   61                                                  
CONECT   39   38   40   47                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   41   43   49                                                  
CONECT   43   31   42   44                                                  
CONECT   44   43   45                                                       
CONECT   45   37   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47   39   46   48                                                  
CONECT   48   47                                                            
CONECT   49   33   42   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53                                                            
CONECT   55   56                                                            
CONECT   56   51   55   57                                                  
CONECT   57   56   58   60                                                  
CONECT   58   53   57   59                                                  
CONECT   59   58                                                            
CONECT   60   57                                                            
CONECT   61   38                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

COMPND    HMDB0258362
HETATM    1  C1  UNL     1      12.219   0.185   1.758  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.726   0.656   0.379  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.365  -0.570  -0.382  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.461  -0.222  -1.507  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.200   0.404  -0.917  1.00  0.00           C  
HETATM    6  N1  UNL     1       9.460   1.531  -0.112  1.00  0.00           N  
HETATM    7  C6  UNL     1      10.683   1.682   0.527  1.00  0.00           C  
HETATM    8  O1  UNL     1       8.439   0.823  -1.997  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.170   0.362  -1.903  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.207   1.222  -1.147  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.348   0.258  -0.359  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.890   0.433  -0.526  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.470   1.330  -1.671  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.987   1.424  -1.741  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.159   0.533  -1.286  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.343   0.658  -1.370  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.931   0.607   0.046  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.735  -0.498   0.253  1.00  0.00           O  
HETATM   19  C16 UNL     1      -3.019  -0.136   0.649  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.130  -0.536   1.982  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.302  -0.066   2.567  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.423  -0.786   3.913  1.00  0.00           C  
HETATM   23  O4  UNL     1      -3.270  -0.428   4.636  1.00  0.00           O  
HETATM   24  C19 UNL     1      -5.523  -0.396   1.698  1.00  0.00           C  
HETATM   25  O5  UNL     1      -6.603  -0.780   2.473  1.00  0.00           O  
HETATM   26  C20 UNL     1      -7.688   0.077   2.389  1.00  0.00           C  
HETATM   27  O6  UNL     1      -7.804   0.677   3.664  1.00  0.00           O  
HETATM   28  C21 UNL     1      -9.011   1.372   3.759  1.00  0.00           C  
HETATM   29  C22 UNL     1      -8.982   2.386   4.861  1.00  0.00           C  
HETATM   30  C23 UNL     1     -10.169   0.421   3.982  1.00  0.00           C  
HETATM   31  O7  UNL     1     -10.432   0.240   5.356  1.00  0.00           O  
HETATM   32  C24 UNL     1      -9.775  -0.899   3.375  1.00  0.00           C  
HETATM   33  O8  UNL     1     -10.888  -1.652   2.989  1.00  0.00           O  
HETATM   34  C25 UNL     1      -8.980  -0.609   2.112  1.00  0.00           C  
HETATM   35  O9  UNL     1      -9.765   0.207   1.303  1.00  0.00           O  
HETATM   36  C26 UNL     1      -5.054  -1.459   0.741  1.00  0.00           C  
HETATM   37  O10 UNL     1      -6.059  -2.124   0.110  1.00  0.00           O  
HETATM   38  C27 UNL     1      -4.103  -0.743  -0.216  1.00  0.00           C  
HETATM   39  O11 UNL     1      -4.810   0.304  -0.780  1.00  0.00           O  
HETATM   40  C28 UNL     1      -4.847   0.278  -2.157  1.00  0.00           C  
HETATM   41  O12 UNL     1      -4.344   1.435  -2.750  1.00  0.00           O  
HETATM   42  C29 UNL     1      -4.583   1.312  -4.124  1.00  0.00           C  
HETATM   43  C30 UNL     1      -3.594   2.089  -4.947  1.00  0.00           C  
HETATM   44  C31 UNL     1      -6.009   1.760  -4.364  1.00  0.00           C  
HETATM   45  O13 UNL     1      -6.546   1.189  -5.507  1.00  0.00           O  
HETATM   46  C32 UNL     1      -6.806   1.436  -3.129  1.00  0.00           C  
HETATM   47  O14 UNL     1      -6.572   2.395  -2.125  1.00  0.00           O  
HETATM   48  C33 UNL     1      -6.293   0.110  -2.576  1.00  0.00           C  
HETATM   49  O15 UNL     1      -6.467  -0.918  -3.496  1.00  0.00           O  
HETATM   50  C34 UNL     1       0.258   0.616   1.002  1.00  0.00           C  
HETATM   51  C35 UNL     1       1.018  -0.688   0.768  1.00  0.00           C  
HETATM   52  C36 UNL     1       1.648  -0.693  -0.632  1.00  0.00           C  
HETATM   53  C37 UNL     1       1.073  -1.916  -1.354  1.00  0.00           C  
HETATM   54  C38 UNL     1       3.118  -0.868  -0.569  1.00  0.00           C  
HETATM   55  C39 UNL     1       3.663  -1.678  -1.716  1.00  0.00           C  
HETATM   56  C40 UNL     1       5.138  -1.754  -1.804  1.00  0.00           C  
HETATM   57  C41 UNL     1       5.883  -1.128  -0.634  1.00  0.00           C  
HETATM   58  C42 UNL     1       5.765  -2.090   0.506  1.00  0.00           C  
HETATM   59  C43 UNL     1       7.274  -0.893  -1.099  1.00  0.00           C  
HETATM   60  C44 UNL     1       8.357  -0.667  -0.195  1.00  0.00           C  
HETATM   61  C45 UNL     1       8.186  -0.181   1.181  1.00  0.00           C  
HETATM   62  H1  UNL     1      11.541  -0.674   2.027  1.00  0.00           H  
HETATM   63  H2  UNL     1      11.962   0.986   2.477  1.00  0.00           H  
HETATM   64  H3  UNL     1      13.271  -0.093   1.750  1.00  0.00           H  
HETATM   65  H4  UNL     1      12.663   1.074  -0.098  1.00  0.00           H  
HETATM   66  H5  UNL     1      10.979  -1.339   0.313  1.00  0.00           H  
HETATM   67  H6  UNL     1      12.295  -1.018  -0.821  1.00  0.00           H  
HETATM   68  H7  UNL     1      10.167  -1.098  -2.117  1.00  0.00           H  
HETATM   69  H8  UNL     1      10.939   0.576  -2.102  1.00  0.00           H  
HETATM   70  H9  UNL     1       9.059   2.439  -0.456  1.00  0.00           H  
HETATM   71  H10 UNL     1      11.126   2.676   0.210  1.00  0.00           H  
HETATM   72  H11 UNL     1      10.487   1.857   1.628  1.00  0.00           H  
HETATM   73  H12 UNL     1       6.787   0.192  -2.944  1.00  0.00           H  
HETATM   74  H13 UNL     1       6.705   1.980  -0.508  1.00  0.00           H  
HETATM   75  H14 UNL     1       5.647   1.811  -1.902  1.00  0.00           H  
HETATM   76  H15 UNL     1       5.630   0.445   0.724  1.00  0.00           H  
HETATM   77  H16 UNL     1       3.493   0.965   0.392  1.00  0.00           H  
HETATM   78  H17 UNL     1       3.819   1.031  -2.652  1.00  0.00           H  
HETATM   79  H18 UNL     1       3.797   2.380  -1.407  1.00  0.00           H  
HETATM   80  H19 UNL     1       1.554   2.312  -2.213  1.00  0.00           H  
HETATM   81  H20 UNL     1      -0.594   1.625  -1.853  1.00  0.00           H  
HETATM   82  H21 UNL     1      -0.711  -0.140  -2.013  1.00  0.00           H  
HETATM   83  H22 UNL     1      -1.540   1.529   0.250  1.00  0.00           H  
HETATM   84  H23 UNL     1      -3.051   0.972   0.678  1.00  0.00           H  
HETATM   85  H24 UNL     1      -4.238   1.040   2.745  1.00  0.00           H  
HETATM   86  H25 UNL     1      -5.342  -0.520   4.444  1.00  0.00           H  
HETATM   87  H26 UNL     1      -4.322  -1.872   3.712  1.00  0.00           H  
HETATM   88  H27 UNL     1      -3.457   0.290   5.276  1.00  0.00           H  
HETATM   89  H28 UNL     1      -5.751   0.550   1.150  1.00  0.00           H  
HETATM   90  H29 UNL     1      -7.439   0.902   1.697  1.00  0.00           H  
HETATM   91  H30 UNL     1      -9.160   1.908   2.788  1.00  0.00           H  
HETATM   92  H31 UNL     1      -9.999   2.817   4.949  1.00  0.00           H  
HETATM   93  H32 UNL     1      -8.695   1.950   5.820  1.00  0.00           H  
HETATM   94  H33 UNL     1      -8.313   3.244   4.596  1.00  0.00           H  
HETATM   95  H34 UNL     1     -11.054   0.834   3.461  1.00  0.00           H  
HETATM   96  H35 UNL     1     -10.554  -0.729   5.511  1.00  0.00           H  
HETATM   97  H36 UNL     1      -9.137  -1.503   4.033  1.00  0.00           H  
HETATM   98  H37 UNL     1     -11.398  -1.247   2.263  1.00  0.00           H  
HETATM   99  H38 UNL     1      -8.873  -1.573   1.577  1.00  0.00           H  
HETATM  100  H39 UNL     1      -9.368   0.405   0.427  1.00  0.00           H  
HETATM  101  H40 UNL     1      -4.414  -2.170   1.313  1.00  0.00           H  
HETATM  102  H41 UNL     1      -5.986  -3.077   0.270  1.00  0.00           H  
HETATM  103  H42 UNL     1      -3.685  -1.433  -0.978  1.00  0.00           H  
HETATM  104  H43 UNL     1      -4.303  -0.574  -2.606  1.00  0.00           H  
HETATM  105  H44 UNL     1      -4.461   0.233  -4.417  1.00  0.00           H  
HETATM  106  H45 UNL     1      -4.025   2.260  -5.952  1.00  0.00           H  
HETATM  107  H46 UNL     1      -2.663   1.455  -5.018  1.00  0.00           H  
HETATM  108  H47 UNL     1      -3.371   3.031  -4.415  1.00  0.00           H  
HETATM  109  H48 UNL     1      -5.986   2.883  -4.441  1.00  0.00           H  
HETATM  110  H49 UNL     1      -7.453   0.812  -5.374  1.00  0.00           H  
HETATM  111  H50 UNL     1      -7.893   1.388  -3.313  1.00  0.00           H  
HETATM  112  H51 UNL     1      -7.197   2.182  -1.381  1.00  0.00           H  
HETATM  113  H52 UNL     1      -6.953  -0.133  -1.707  1.00  0.00           H  
HETATM  114  H53 UNL     1      -6.815  -1.745  -3.106  1.00  0.00           H  
HETATM  115  H54 UNL     1       0.891   1.494   0.679  1.00  0.00           H  
HETATM  116  H55 UNL     1      -0.037   0.660   2.047  1.00  0.00           H  
HETATM  117  H56 UNL     1       1.793  -0.857   1.553  1.00  0.00           H  
HETATM  118  H57 UNL     1       0.275  -1.498   0.876  1.00  0.00           H  
HETATM  119  H58 UNL     1       1.383  -2.805  -0.747  1.00  0.00           H  
HETATM  120  H59 UNL     1       1.428  -1.936  -2.386  1.00  0.00           H  
HETATM  121  H60 UNL     1      -0.030  -1.935  -1.336  1.00  0.00           H  
HETATM  122  H61 UNL     1       3.301  -1.386   0.416  1.00  0.00           H  
HETATM  123  H62 UNL     1       3.180  -2.675  -1.681  1.00  0.00           H  
HETATM  124  H63 UNL     1       3.296  -1.188  -2.652  1.00  0.00           H  
HETATM  125  H64 UNL     1       5.558  -1.423  -2.776  1.00  0.00           H  
HETATM  126  H65 UNL     1       5.417  -2.851  -1.757  1.00  0.00           H  
HETATM  127  H66 UNL     1       5.084  -2.959   0.294  1.00  0.00           H  
HETATM  128  H67 UNL     1       6.766  -2.607   0.627  1.00  0.00           H  
HETATM  129  H68 UNL     1       5.413  -1.672   1.458  1.00  0.00           H  
HETATM  130  H69 UNL     1       7.548  -1.707  -1.838  1.00  0.00           H  
HETATM  131  H70 UNL     1       9.014  -1.588  -0.141  1.00  0.00           H  
HETATM  132  H71 UNL     1       7.911   0.912   1.269  1.00  0.00           H  
HETATM  133  H72 UNL     1       7.558  -0.723   1.870  1.00  0.00           H  
HETATM  134  H73 UNL     1       9.219  -0.197   1.656  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    7   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6    8   60
CONECT    6    7   70
CONECT    7   71   72
CONECT    8    9
CONECT    9   10   59   73
CONECT   10   11   74   75
CONECT   11   12   57   76
CONECT   12   13   54   77
CONECT   13   14   78   79
CONECT   14   15   15   80
CONECT   15   16   52
CONECT   16   17   81   82
CONECT   17   18   50   83
CONECT   18   19
CONECT   19   20   38   84
CONECT   20   21
CONECT   21   22   24   85
CONECT   22   23   86   87
CONECT   23   88
CONECT   24   25   36   89
CONECT   25   26
CONECT   26   27   34   90
CONECT   27   28
CONECT   28   29   30   91
CONECT   29   92   93   94
CONECT   30   31   32   95
CONECT   31   96
CONECT   32   33   34   97
CONECT   33   98
CONECT   34   35   99
CONECT   35  100
CONECT   36   37   38  101
CONECT   37  102
CONECT   38   39  103
CONECT   39   40
CONECT   40   41   48  104
CONECT   41   42
CONECT   42   43   44  105
CONECT   43  106  107  108
CONECT   44   45   46  109
CONECT   45  110
CONECT   46   47   48  111
CONECT   47  112
CONECT   48   49  113
CONECT   49  114
CONECT   50   51  115  116
CONECT   51   52  117  118
CONECT   52   53   54
CONECT   53  119  120  121
CONECT   54   55  122
CONECT   55   56  123  124
CONECT   56   57  125  126
CONECT   57   58   59
CONECT   58  127  128  129
CONECT   59   60  130
CONECT   60   61  131
CONECT   61  132  133  134
END

HMDB0258362
     RDKit          3D
Solamargine
134142  0  0  0  0  0  0  0  0999 V2000
   12.2194    0.1853    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7264    0.6558    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3652   -0.5697   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614   -0.2223   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2002    0.4035   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603    1.5311   -0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6835    1.6819    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    0.8226   -1.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
beta-Solamarine	MeSH
Solasonine	MeSH
alpha-Solasonine	MeSH
alpha-Solamarine	MeSH
alpha-Solamarine, (3beta,22alpha,25R)-isomer	MeSH

Chemical Formula

C₄₅H₇₃NO₁₅

Average Molecular Weight

868.0588

Monoisotopic Molecular Weight

867.498020671

IUPAC Name

2-{[4-hydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CN1

InChI Identifier

InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3

InChI Key

MBWUSSKCCUMJHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecane
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Azacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Hydrocarbon derivative
Amine
Organic oxygen compound
Alcohol
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

azaspiro compound (CHEBI:8031 )
Pyrrolizidine alkaloids (C10359 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Eggplant (FooDB: FOOD00174)

Process

Not Available

Role

Biological role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

fungicide (HMDB: HMDB0258362)
molluscicide (HMDB: HMDB0258362)

Agriculture

Pesticide

Insecticide

insecticide (HMDB: HMDB0258362)
pesticide (HMDB: HMDB0258362)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.52	ALOGPS
logP	1.39	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	238.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	216.1 m³·mol⁻¹	ChemAxon
Polarizability	96.81 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	313.999	30932474
DeepCCS	[M+Na]+	287.977	30932474
AllCCS	[M+H]+	281.3	32859911
AllCCS	[M+H-H2O]+	281.5	32859911
AllCCS	[M+NH4]+	281.0	32859911
AllCCS	[M+Na]+	280.9	32859911
AllCCS	[M-H]-	249.1	32859911
AllCCS	[M+Na-2H]-	255.1	32859911
AllCCS	[M+HCOO]-	261.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Solamargine	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CN1	4187.7	Standard polar	33892256
Solamargine	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CN1	5314.6	Standard non polar	33892256
Solamargine	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CN1	6350.8	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamargine 10V, Positive-QTOF	splash10-0w91-0004430940-d0445e84be9f8b56df03	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamargine 20V, Positive-QTOF	splash10-0ir1-0116790600-f9fc3d348ca4d6b966db	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamargine 40V, Positive-QTOF	splash10-074i-0207490210-b4db3f37f2244a7c5cc0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamargine 10V, Negative-QTOF	splash10-03xr-1212602960-f9d7994ad499f1a5b5e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamargine 20V, Negative-QTOF	splash10-03di-1413930720-7a810b974cf2e3bdc37d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solamargine 40V, Negative-QTOF	splash10-03di-2914831100-79eb4fe1ffeb8155522e	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002455

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Solamargine

METLIN ID

Not Available

PubChem Compound

437080

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Solamargine (HMDB0258362)

MOL for HMDB0258362 (Solamargine)

3D MOL for HMDB0258362 (Solamargine)

3D SDF for HMDB0258362 (Solamargine)

3D-SDF for HMDB0258362 (Solamargine)

PDB for HMDB0258362 (Solamargine)

3D PDB for HMDB0258362 (Solamargine)

SMILES for HMDB0258362 (Solamargine)

INCHI for HMDB0258362 (Solamargine)

Structure for HMDB0258362 (Solamargine)

3D Structure for HMDB0258362 (Solamargine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra