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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:11:02 UTC

Update Date

2022-03-07 02:55:56 UTC

HMDB ID

HMDB0038836

Secondary Accession Numbers

HMDB38836

Metabolite Identification

Common Name

Solanocardinol

Description

Solanocardinol, also known as pimpifolidine, belongs to the class of organic compounds known as solanocapsine-type alkaloids. These are steroidal alkaloids with a structure that is characterized by a docosahydronaphth[2,1:4',5']indene ring system fused to a pyrano[3,2-b]pyridine moiety. Based on a literature review a small amount of articles have been published on Solanocardinol.

Structure

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

  Mrv0541 02241209112D          

 31 36  0  0  0  0            999 V2000
    3.0395    2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    2.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294   -0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570   -0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444    1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -2.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  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
 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0038836
     RDKit          3D
Solanocardinol
 76 81  0  0  0  0  0  0  0  0999 V2000
   -6.0500    0.3280   -2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381    0.7049   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746   -0.5974    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656   -1.3820   -0.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -0.7884    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.0780   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794   -2.6048   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -0.6821    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    0.3367    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    0.9624    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    0.8954    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    0.3382    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    1.1158    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911    0.5694    2.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -0.1663    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856   -0.1178    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4505   -0.6719    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433   -2.0553    0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946   -0.3882   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -0.5629   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.3679   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    1.7221   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    0.5200   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -0.4261   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -1.0509   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -0.0013   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    0.7755   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1473    0.6772    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567    0.8847    2.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102    1.4174   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6296    0.9737    2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -0.1408    3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0477   -0.3211   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -1.6392   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 30 74  1  0
 31 75  1  0
 31 76  1  0
M  END

  Mrv0541 02241209112D          

 31 36  0  0  0  0            999 V2000
    3.0395    2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    2.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0038836

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CNC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC34C)OC2(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO3/c1-15-13-27(30)24(28-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,28-30H,5-14H2,1-4H3

> <INCHI_KEY>
ZHFCFFSSVSIEIR-UHFFFAOYSA-N

> <FORMULA>
C27H45NO3

> <MOLECULAR_WEIGHT>
431.6511

> <EXACT_MASS>
431.339944311

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.499769750962095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]pentacosane-7,22-diol

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
4.054904154666666

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.2963963211217

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.560923592194722

> <JCHEM_PKA_STRONGEST_BASIC>
9.442385388660279

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
122.4031

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]pentacosane-7,22-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038836
     RDKit          3D
Solanocardinol
 76 81  0  0  0  0  0  0  0  0999 V2000
   -6.0500    0.3280   -2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381    0.7049   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746   -0.5974    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656   -1.3820   -0.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -0.7884    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.0780   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794   -2.6048   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -0.6821    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    0.3367    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    0.9624    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    0.8954    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    0.3382    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    1.1158    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911    0.5694    2.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -0.1663    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856   -0.1178    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4505   -0.6719    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433   -2.0553    0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946   -0.3882   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -0.5629   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.3679   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    1.7221   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    0.5200   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -0.4261   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -1.0509   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -0.0013   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    0.7755   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    1.2749    0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    0.6772    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567    0.8847    2.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102    1.4174   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023    0.3342   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6271    1.0329   -2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4866   -0.6783   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0729    1.2942   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6594   -0.3805    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617   -1.1399   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -2.3345    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -1.3161    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -0.5793   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -2.9481   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -2.9474   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -3.0634    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -1.5401    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -0.0949    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    0.4110    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    2.0194    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    1.9002    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -0.7042    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    2.2149    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.9737    2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -0.1408    3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    1.3909    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -1.2497    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.9079    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281   -0.7570    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843   -0.2182    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884   -2.3091    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -1.1863   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2148    0.5663   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -0.3211   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -1.6392   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    2.5017    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4738    1.7521   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    2.0439   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    1.5577   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    0.1037   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -1.2453   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -1.8781   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -1.4946   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    1.4286   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    0.0665   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    1.4411   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8279    1.8772    2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    1.6486   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514    2.3819    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  9 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31  2  1  0
 29  5  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
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  C   UNK     0       5.674   4.116   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.141   3.954   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.515   2.547   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.983   2.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.356   0.979   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.106   0.504   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.441   1.274   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.773   0.504   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.773  -1.036   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.108  -1.806   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.443  -1.036   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.775  -1.806   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.775  -3.346   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.443  -4.116   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.108  -3.346   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.773  -4.116   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.441  -3.346   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.441  -1.806   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.106  -1.036   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.356  -1.513   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.263  -0.266   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.795  -0.106   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.421   1.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.953   1.462   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.580   2.868   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.110   3.030   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.079   3.633   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.055   2.034   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.108  -0.266   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.327   0.055   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.110  -4.116   0.000  0.00  0.00           O+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7   19   28                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   15   29                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    9   17   19                                                  
CONECT   19    6   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21    5   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23    3   22   24   30                                             
CONECT   24   23   25                                                       
CONECT   25    1   24   26                                                  
CONECT   26   25                                                            
CONECT   27    4                                                            
CONECT   28    6                                                            
CONECT   29   10                                                            
CONECT   30   23                                                            
CONECT   31   13                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

COMPND    HMDB0038836
HETATM    1  C1  UNL     1      -6.050   0.328  -2.197  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.138   0.705  -0.716  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.375  -0.597   0.056  1.00  0.00           C  
HETATM    4  N1  UNL     1      -5.166  -1.382  -0.067  1.00  0.00           N  
HETATM    5  C4  UNL     1      -4.038  -0.788   0.578  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.815  -1.078  -0.302  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.779  -2.605  -0.440  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.609  -0.682   0.484  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.033   0.337   1.516  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.702   0.962   1.890  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.154   0.895   0.678  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.531   0.338   0.921  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.233   1.116   2.011  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.591   0.569   2.274  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.196  -0.166   1.107  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.686  -0.118   1.258  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.451  -0.672   0.115  1.00  0.00           C  
HETATM   18  O1  UNL     1       6.643  -2.055   0.251  1.00  0.00           O  
HETATM   19  C17 UNL     1       5.895  -0.388  -1.233  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.376  -0.563  -1.281  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.769   0.368  -0.224  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.418   1.722  -0.449  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.304   0.520  -0.386  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.686  -0.426  -1.384  1.00  0.00           C  
HETATM   25  C23 UNL     1       0.398  -1.051  -0.856  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.544  -0.001  -0.318  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.078   0.776  -1.492  1.00  0.00           C  
HETATM   28  O2  UNL     1      -2.911   1.275   0.984  1.00  0.00           O  
HETATM   29  C26 UNL     1      -4.147   0.677   0.817  1.00  0.00           C  
HETATM   30  O3  UNL     1      -4.857   0.885   2.022  1.00  0.00           O  
HETATM   31  C27 UNL     1      -4.910   1.417  -0.251  1.00  0.00           C  
HETATM   32  H1  UNL     1      -5.002   0.334  -2.547  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.627   1.033  -2.830  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.487  -0.678  -2.374  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.073   1.294  -0.606  1.00  0.00           H  
HETATM   36  H5  UNL     1      -6.659  -0.380   1.090  1.00  0.00           H  
HETATM   37  H6  UNL     1      -7.162  -1.140  -0.522  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.368  -2.335   0.321  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.888  -1.316   1.547  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.933  -0.579  -1.264  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.316  -2.948  -1.322  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.718  -2.947  -0.450  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.217  -3.063   0.488  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.165  -1.540   1.049  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.496  -0.095   2.404  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.325   0.411   2.764  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.930   2.019   2.193  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.229   1.900   0.214  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.477  -0.704   1.237  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.214   2.215   1.832  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.630   0.974   2.954  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.608  -0.141   3.148  1.00  0.00           H  
HETATM   53  H22 UNL     1       4.281   1.391   2.560  1.00  0.00           H  
HETATM   54  H23 UNL     1       3.898  -1.250   1.203  1.00  0.00           H  
HETATM   55  H24 UNL     1       6.043   0.908   1.569  1.00  0.00           H  
HETATM   56  H25 UNL     1       5.928  -0.757   2.160  1.00  0.00           H  
HETATM   57  H26 UNL     1       7.484  -0.218   0.150  1.00  0.00           H  
HETATM   58  H27 UNL     1       7.588  -2.309   0.283  1.00  0.00           H  
HETATM   59  H28 UNL     1       6.289  -1.186  -1.930  1.00  0.00           H  
HETATM   60  H29 UNL     1       6.215   0.566  -1.682  1.00  0.00           H  
HETATM   61  H30 UNL     1       4.048  -0.321  -2.290  1.00  0.00           H  
HETATM   62  H31 UNL     1       4.207  -1.639  -0.998  1.00  0.00           H  
HETATM   63  H32 UNL     1       3.907   2.502   0.155  1.00  0.00           H  
HETATM   64  H33 UNL     1       5.474   1.752  -0.198  1.00  0.00           H  
HETATM   65  H34 UNL     1       4.297   2.044  -1.518  1.00  0.00           H  
HETATM   66  H35 UNL     1       2.021   1.558  -0.734  1.00  0.00           H  
HETATM   67  H36 UNL     1       1.377   0.104  -2.332  1.00  0.00           H  
HETATM   68  H37 UNL     1       2.331  -1.245  -1.692  1.00  0.00           H  
HETATM   69  H38 UNL     1       0.579  -1.878  -0.170  1.00  0.00           H  
HETATM   70  H39 UNL     1      -0.111  -1.495  -1.758  1.00  0.00           H  
HETATM   71  H40 UNL     1      -0.248   1.429  -1.861  1.00  0.00           H  
HETATM   72  H41 UNL     1      -1.306   0.066  -2.313  1.00  0.00           H  
HETATM   73  H42 UNL     1      -1.902   1.441  -1.224  1.00  0.00           H  
HETATM   74  H43 UNL     1      -4.828   1.877   2.195  1.00  0.00           H  
HETATM   75  H44 UNL     1      -4.292   1.649  -1.145  1.00  0.00           H  
HETATM   76  H45 UNL     1      -5.251   2.382   0.227  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   31   35
CONECT    3    4   36   37
CONECT    4    5   38
CONECT    5    6   29   39
CONECT    6    7    8   40
CONECT    7   41   42   43
CONECT    8    9   26   44
CONECT    9   10   28   45
CONECT   10   11   46   47
CONECT   11   12   26   48
CONECT   12   13   23   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   21   54
CONECT   16   17   55   56
CONECT   17   18   19   57
CONECT   18   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   23
CONECT   22   63   64   65
CONECT   23   24   66
CONECT   24   25   67   68
CONECT   25   26   69   70
CONECT   26   27
CONECT   27   71   72   73
CONECT   28   29
CONECT   29   30   31
CONECT   30   74
CONECT   31   75   76
END

HMDB0038836
     RDKit          3D
Solanocardinol
 76 81  0  0  0  0  0  0  0  0999 V2000
   -6.0500    0.3280   -2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381    0.7049   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746   -0.5974    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656   -1.3820   -0.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -0.7884    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.0780   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794   -2.6048   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -0.6821    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    0.3367    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    0.9624    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    0.8954    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    0.3382    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    1.1158    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911    0.5694    2.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -0.1663    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856   -0.1178    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4505   -0.6719    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433   -2.0553    0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946   -0.3882   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -0.5629   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.3679   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    1.7221   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    0.5200   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -0.4261   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -1.0509   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -0.0013   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    0.7755   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    1.2749    0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    0.6772    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567    0.8847    2.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102    1.4174   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023    0.3342   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6271    1.0329   -2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4866   -0.6783   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0729    1.2942   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6594   -0.3805    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617   -1.1399   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -2.3345    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -1.3161    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -0.5793   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -2.9481   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -2.9474   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -3.0634    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -1.5401    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -0.0949    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    0.4110    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    2.0194    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    1.9002    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -0.7042    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    2.2149    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.9737    2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -0.1408    3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    1.3909    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -1.2497    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.9079    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281   -0.7570    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843   -0.2182    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884   -2.3091    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -1.1863   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2148    0.5663   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -0.3211   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -1.6392   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    2.5017    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4738    1.7521   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    2.0439   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    1.5577   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    0.1037   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -1.2453   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -1.8781   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -1.4946   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    1.4286   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    0.0665   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    1.4411   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8279    1.8772    2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    1.6486   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514    2.3819    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  9 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31  2  1  0
 29  5  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pimpifolidine	HMDB

Chemical Formula

C₂₇H₄₅NO₃

Average Molecular Weight

431.6511

Monoisotopic Molecular Weight

431.339944311

IUPAC Name

10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]pentacosane-7,22-diol

Traditional Name

10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]pentacosane-7,22-diol

CAS Registry Number

138665-46-0

SMILES

CC1CNC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC34C)OC2(O)C1

InChI Identifier

InChI=1S/C27H45NO3/c1-15-13-27(30)24(28-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,28-30H,5-14H2,1-4H3

InChI Key

ZHFCFFSSVSIEIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as solanocapsine-type alkaloids. These are steroidal alkaloids with a structure that is characterized by a docosahydronaphth[2,1:4',5']Indene ring system fused to a pyrano[3,2-b]pyridine moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Solanocapsine-type alkaloids

Alternative Parents

Substituents

Solanocapsine skeleton
23-hydroxysteroid
3-hydroxysteroid
Hydroxysteroid
Azasteroid
Alkaloid or derivatives
Oxane
Piperidine
Cyclic alcohol
Secondary alcohol
Hemiacetal
Oxacycle
Secondary amine
Azacycle
Organoheterocyclic compound
Secondary aliphatic amine
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB38836)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB38836)

Route of exposure

Enteral

Ingestion (HMDB: HMDB38836)

Source

Endogenous

Endogenous (HMDB: HMDB38836)

Plant

Plant (HMDB: HMDB38836)

Animal

Animal (HMDB: HMDB38836)

Exogenous

Food

Food (HMDB: HMDB38836)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB38836)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB38836)

Lipid metabolism pathway (HMDB: HMDB38836)

Cellular process

Cell signaling (HMDB: HMDB38836)

Biochemical process

Lipid transport (HMDB: HMDB38836)

Role

Biological role

Membrane stabilizer (HMDB: HMDB38836)

Molecular messenger

Signaling molecule (HMDB: HMDB38836)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB38836)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 - 203 °C	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
Water Solubility	0.0052 g/L	ALOGPS
logP	3.6	ALOGPS
logP	4.05	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	9.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	61.72 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	122.4 m³·mol⁻¹	ChemAxon
Polarizability	52.5 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.816	31661259
DarkChem	[M-H]-	194.867	31661259
DeepCCS	[M-2H]-	237.489	30932474
DeepCCS	[M+Na]+	212.717	30932474
AllCCS	[M+H]+	211.2	32859911
AllCCS	[M+H-H2O]+	209.2	32859911
AllCCS	[M+NH4]+	213.0	32859911
AllCCS	[M+Na]+	213.5	32859911
AllCCS	[M-H]-	207.4	32859911
AllCCS	[M+Na-2H]-	209.1	32859911
AllCCS	[M+HCOO]-	211.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Solanocardinol	CC1CNC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC34C)OC2(O)C1	2713.2	Standard polar	33892256
Solanocardinol	CC1CNC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC34C)OC2(O)C1	3369.7	Standard non polar	33892256
Solanocardinol	CC1CNC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC34C)OC2(O)C1	3624.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Solanocardinol,1TMS,isomer #1	CC1CNC2C(C)C3C(CC4C5CCC6CC(O[Si](C)(C)C)CCC6(C)C5CCC43C)OC2(O)C1	3705.0	Semi standard non polar	33892256
Solanocardinol,1TMS,isomer #2	CC1CNC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC43C)OC2(O[Si](C)(C)C)C1	3615.9	Semi standard non polar	33892256
Solanocardinol,1TMS,isomer #3	CC1CN([Si](C)(C)C)C2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC43C)OC2(O)C1	3635.7	Semi standard non polar	33892256
Solanocardinol,2TMS,isomer #1	CC1CNC2C(C)C3C(CC4C5CCC6CC(O[Si](C)(C)C)CCC6(C)C5CCC43C)OC2(O[Si](C)(C)C)C1	3548.8	Semi standard non polar	33892256
Solanocardinol,2TMS,isomer #2	CC1CN([Si](C)(C)C)C2C(C)C3C(CC4C5CCC6CC(O[Si](C)(C)C)CCC6(C)C5CCC43C)OC2(O)C1	3613.6	Semi standard non polar	33892256
Solanocardinol,2TMS,isomer #3	CC1CN([Si](C)(C)C)C2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC43C)OC2(O[Si](C)(C)C)C1	3581.4	Semi standard non polar	33892256
Solanocardinol,3TMS,isomer #1	CC1CN([Si](C)(C)C)C2C(C)C3C(CC4C5CCC6CC(O[Si](C)(C)C)CCC6(C)C5CCC43C)OC2(O[Si](C)(C)C)C1	3528.0	Semi standard non polar	33892256
Solanocardinol,3TMS,isomer #1	CC1CN([Si](C)(C)C)C2C(C)C3C(CC4C5CCC6CC(O[Si](C)(C)C)CCC6(C)C5CCC43C)OC2(O[Si](C)(C)C)C1	3633.1	Standard non polar	33892256
Solanocardinol,1TBDMS,isomer #1	CC1CNC2C(C)C3C(CC4C5CCC6CC(O[Si](C)(C)C(C)(C)C)CCC6(C)C5CCC43C)OC2(O)C1	3926.8	Semi standard non polar	33892256
Solanocardinol,1TBDMS,isomer #2	CC1CNC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC43C)OC2(O[Si](C)(C)C(C)(C)C)C1	3866.6	Semi standard non polar	33892256
Solanocardinol,1TBDMS,isomer #3	CC1CN([Si](C)(C)C(C)(C)C)C2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC43C)OC2(O)C1	3847.7	Semi standard non polar	33892256
Solanocardinol,2TBDMS,isomer #1	CC1CNC2C(C)C3C(CC4C5CCC6CC(O[Si](C)(C)C(C)(C)C)CCC6(C)C5CCC43C)OC2(O[Si](C)(C)C(C)(C)C)C1	4028.4	Semi standard non polar	33892256
Solanocardinol,2TBDMS,isomer #2	CC1CN([Si](C)(C)C(C)(C)C)C2C(C)C3C(CC4C5CCC6CC(O[Si](C)(C)C(C)(C)C)CCC6(C)C5CCC43C)OC2(O)C1	4041.7	Semi standard non polar	33892256
Solanocardinol,2TBDMS,isomer #3	CC1CN([Si](C)(C)C(C)(C)C)C2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC43C)OC2(O[Si](C)(C)C(C)(C)C)C1	4032.0	Semi standard non polar	33892256
Solanocardinol,3TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)C2C(C)C3C(CC4C5CCC6CC(O[Si](C)(C)C(C)(C)C)CCC6(C)C5CCC43C)OC2(O[Si](C)(C)C(C)(C)C)C1	4234.6	Semi standard non polar	33892256
Solanocardinol,3TBDMS,isomer #1	CC1CN([Si](C)(C)C(C)(C)C)C2C(C)C3C(CC4C5CCC6CC(O[Si](C)(C)C(C)(C)C)CCC6(C)C5CCC43C)OC2(O[Si](C)(C)C(C)(C)C)C1	4385.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Solanocardinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-11pi-1424900000-eb011db8396e14ea3c7c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solanocardinol GC-MS (2 TMS) - 70eV, Positive	splash10-03di-5122290000-9506c1f6540e75dd506f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solanocardinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solanocardinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanocardinol 10V, Positive-QTOF	splash10-01q9-0011900000-36a85dd75a2ec3d6d5ff	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanocardinol 20V, Positive-QTOF	splash10-0230-6069600000-b1ba434fb5005af81a78	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanocardinol 40V, Positive-QTOF	splash10-00di-9034000000-172eb6acd6f67d327fb6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanocardinol 10V, Negative-QTOF	splash10-001i-0100900000-b949c409cb83fbdb31f1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanocardinol 20V, Negative-QTOF	splash10-01q9-1401900000-8d72889143988ad13c49	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanocardinol 40V, Negative-QTOF	splash10-0a4i-9000000000-46142027663ee3676b4a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanocardinol 10V, Negative-QTOF	splash10-001i-0000900000-f1698e1bad247bcaa16d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanocardinol 20V, Negative-QTOF	splash10-001i-0000900000-541706e9269bc6ebe443	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanocardinol 40V, Negative-QTOF	splash10-01si-0001900000-10ce5a6f3c1c22e03757	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanocardinol 10V, Positive-QTOF	splash10-01q9-0001900000-4cd9ae3fdf127416787b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanocardinol 20V, Positive-QTOF	splash10-01q9-0223900000-171d8962e9bb5d019944	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solanocardinol 40V, Positive-QTOF	splash10-0c00-3912000000-e177ac64c5ddfc367e15	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020574

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73802037

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Solanocardinol (HMDB0038836)

MOL for HMDB0038836 (Solanocardinol)

3D MOL for HMDB0038836 (Solanocardinol)

3D SDF for HMDB0038836 (Solanocardinol)

3D-SDF for HMDB0038836 (Solanocardinol)

PDB for HMDB0038836 (Solanocardinol)

3D PDB for HMDB0038836 (Solanocardinol)

SMILES for HMDB0038836 (Solanocardinol)

INCHI for HMDB0038836 (Solanocardinol)

Structure for HMDB0038836 (Solanocardinol)

3D Structure for HMDB0038836 (Solanocardinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra