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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:17 UTC

Update Date

2022-03-07 02:52:13 UTC

HMDB ID

HMDB0029583

Secondary Accession Numbers

HMDB29583

Metabolite Identification

Common Name

Lycopersiconol

Description

Lycopersiconol belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Lycopersiconol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0029583
     RDKit          3D
Lycopersiconol
 58 61  0  0  0  0  0  0  0  0999 V2000
    4.7862    1.4680    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    0.2508    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481   -0.5937    0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.1291   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -1.1706   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427   -2.1404   -0.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -1.6118   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -0.4494   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -0.6896   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -1.2574   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -1.6990   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -0.5768   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557   -1.1418    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -0.1473    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792   -0.0704    0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    1.1401    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    1.1845    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    0.6564   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    1.7480   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    0.6537   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    1.1189    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    1.3581    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    0.0495    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   -0.9559    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    2.3223    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    1.6590    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    1.3692    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    0.9533   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -1.0291   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   -2.7552   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.8436   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -2.5332   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    0.3521   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -1.3210    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.4907   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -2.1450   -2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -2.3894   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -2.3109   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625   -0.3887   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -2.0865    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104   -1.2488    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -0.5875    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392    0.8655   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    1.2891    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    1.9975    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    0.7012    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    2.2802    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    2.6470   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.3400   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    2.0415   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.3424   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.3040    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    2.0901    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    1.8818    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    2.0238   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -1.2751    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -0.4322    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -1.8760    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  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
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  4  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END


  Mrv0541 05061304492D          

 24 27  0  0  0  0            999 V2000
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12  1  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21  3  1  0  0  0  0
 21  9  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  2  0  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029583

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13-19,23-24H,4-11H2,1-3H3

> <INCHI_KEY>
FGDFFHLIMDMCJI-UHFFFAOYSA-N

> <FORMULA>
C21H34O3

> <MOLECULAR_WEIGHT>
334.4929

> <EXACT_MASS>
334.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.4124112811988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethan-1-one

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.7561268670000008

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.2963963211217

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.750583846314111

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569558602293386

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
94.42219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029583
     RDKit          3D
Lycopersiconol
 58 61  0  0  0  0  0  0  0  0999 V2000
    4.7862    1.4680    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    0.2508    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481   -0.5937    0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.1291   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -1.1706   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427   -2.1404   -0.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -1.6118   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -0.4494   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -0.6896   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -1.2574   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -1.6990   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -0.5768   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557   -1.1418    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -0.1473    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792   -0.0704    0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    1.1401    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    1.1845    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    0.6564   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    1.7480   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    0.6537   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    1.1189    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    1.3581    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    0.0495    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   -0.9559    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    2.3223    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    1.6590    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    1.3692    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    0.9533   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -1.0291   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   -2.7552   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.8436   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -2.5332   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    0.3521   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -1.3210    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.4907   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -2.1450   -2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -2.3894   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -2.3109   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625   -0.3887   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -2.0865    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104   -1.2488    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -0.5875    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392    0.8655   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    1.2891    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    1.9975    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    0.7012    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    2.2802    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    2.6470   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.3400   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    2.0415   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.3424   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.3040    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    2.0901    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    1.8818    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    2.0238   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -1.2751    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -0.4322    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -1.8760    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  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
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  4  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END

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       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.558   4.447   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.047  -0.198   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    5   13                                                       
CONECT    5    4   15                                                       
CONECT    6    8   14                                                       
CONECT    7    9   16                                                       
CONECT    8    6   20                                                       
CONECT    9    7   21                                                       
CONECT   10   13   14                                                       
CONECT   11   17   18                                                       
CONECT   12    1   19   22                                                  
CONECT   13    4   10   20                                                  
CONECT   14    6   10   23                                                  
CONECT   15    5   16   17                                                  
CONECT   16    7   15   20                                                  
CONECT   17   11   15   21                                                  
CONECT   18   11   19   24                                                  
CONECT   19   12   18   21                                                  
CONECT   20    2    8   13   16                                             
CONECT   21    3    9   17   19                                             
CONECT   22   12                                                            
CONECT   23   14                                                            
CONECT   24   18                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0029583
HETATM    1  C1  UNL     1       4.786   1.468   1.152  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.679   0.251   0.303  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.548  -0.594   0.422  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.547   0.129  -0.623  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.588  -1.171  -1.416  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.343  -2.140  -0.759  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.151  -1.612  -1.605  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.368  -0.449  -1.149  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.010  -0.690  -0.688  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.870  -1.257  -1.806  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.121  -1.699  -1.059  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.841  -0.577  -0.419  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.456  -1.142   0.877  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.555  -0.147   1.220  1.00  0.00           C  
HETATM   15  O3  UNL     1      -5.379  -0.070   0.091  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.894   1.140   1.546  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.417   1.184   1.268  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.079   0.656  -0.135  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.653   1.748  -1.066  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.627   0.654  -0.329  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.179   1.119   0.887  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.626   1.358   0.434  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.204   0.049   0.039  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.272  -0.956   1.142  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.373   2.322   0.539  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.874   1.659   1.375  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.298   1.369   2.127  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.535   0.953  -1.395  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.046  -1.029  -2.414  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.809  -2.755  -1.388  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.922  -1.844  -2.662  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.981  -2.533  -1.013  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.391   0.352  -1.898  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.095  -1.321   0.207  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.154  -0.491  -2.540  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.386  -2.145  -2.221  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.743  -2.389  -0.260  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.780  -2.311  -1.693  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.762  -0.389  -1.055  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.960  -2.087   0.602  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.710  -1.249   1.665  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.149  -0.587   2.058  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.639   0.866  -0.101  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.993   1.289   2.662  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.441   1.998   1.104  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.812   0.701   2.044  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.178   2.280   1.243  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.006   2.647  -1.056  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.647   1.340  -2.115  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.659   2.041  -0.778  1.00  0.00           H  
HETATM   51  H27 UNL     1      -0.273   1.342  -1.156  1.00  0.00           H  
HETATM   52  H28 UNL     1       0.141   0.304   1.611  1.00  0.00           H  
HETATM   53  H29 UNL     1      -0.152   2.090   1.264  1.00  0.00           H  
HETATM   54  H30 UNL     1       2.126   1.882   1.249  1.00  0.00           H  
HETATM   55  H31 UNL     1       1.628   2.024  -0.451  1.00  0.00           H  
HETATM   56  H32 UNL     1       3.337  -1.275   1.333  1.00  0.00           H  
HETATM   57  H33 UNL     1       1.980  -0.432   2.095  1.00  0.00           H  
HETATM   58  H34 UNL     1       1.711  -1.876   0.972  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5   23   28
CONECT    5    6    7   29
CONECT    6   30
CONECT    7    8   31   32
CONECT    8    9   23   33
CONECT    9   10   20   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   18   39
CONECT   13   14   40   41
CONECT   14   15   16   42
CONECT   15   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19   20
CONECT   19   48   49   50
CONECT   20   21   51
CONECT   21   22   52   53
CONECT   22   23   54   55
CONECT   23   24
CONECT   24   56   57   58
END

HMDB0029583
     RDKit          3D
Lycopersiconol
 58 61  0  0  0  0  0  0  0  0999 V2000
    4.7862    1.4680    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    0.2508    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481   -0.5937    0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.1291   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -1.1706   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427   -2.1404   -0.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -1.6118   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -0.4494   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -0.6896   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -1.2574   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -1.6990   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -0.5768   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557   -1.1418    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -0.1473    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792   -0.0704    0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    1.1401    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    1.1845    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    0.6564   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    1.7480   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    0.6537   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    1.1189    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    1.3581    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    0.0495    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   -0.9559    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    2.3223    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    1.6590    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    1.3692    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    0.9533   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -1.0291   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   -2.7552   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.8436   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -2.5332   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    0.3521   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -1.3210    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.4907   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -2.1450   -2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -2.3894   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -2.3109   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625   -0.3887   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -2.0865    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104   -1.2488    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -0.5875    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392    0.8655   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    1.2891    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    1.9975    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    0.7012    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    2.2802    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    2.6470   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.3400   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    2.0415   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.3424   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.3040    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    2.0901    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    1.8818    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    2.0238   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -1.2751    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -0.4322    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -1.8760    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  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
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  4  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄O₃

Average Molecular Weight

334.4929

Monoisotopic Molecular Weight

334.250794954

IUPAC Name

1-{5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethan-1-one

Traditional Name

1-{5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethanone

CAS Registry Number

20745-29-3

SMILES

CC(=O)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C21H34O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13-19,23-24H,4-11H2,1-3H3

InChI Key

FGDFFHLIMDMCJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0029583)
Cell membrane (HMDB: HMDB0029583)

Biofluid or Excreta

Urine (HMDB: HMDB0029583)

Tissue substructure

Hepatic tissue (HMDB: HMDB0029583)

Cellular substructure

Extracellular (HMDB: HMDB0029583)
Membrane (HMDB: HMDB0029583)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029583)

Source

Endogenous

Endogenous (HMDB: HMDB0029583)

Plant

Plant (HMDB: HMDB0029583)

Animal

Animal (HMDB: HMDB0029583)

Exogenous

Food

Food (HMDB: HMDB0029583)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029583)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029583)

Cellular process

Cell signaling (HMDB: HMDB0029583)

System process

Reproduction (HMDB: HMDB0029583)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029583)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029583)

Molecular messenger

Signaling molecule (HMDB: HMDB0029583)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029583)

Emulsifier (HMDB: HMDB0029583)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	255 - 258 °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	0.039 g/L	ALOGPS
logP	3.18	ALOGPS
logP	2.76	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.42 m³·mol⁻¹	ChemAxon
Polarizability	39.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	179.076	31661259
DarkChem	[M-H]-	173.295	31661259
DeepCCS	[M-2H]-	210.846	30932474
DeepCCS	[M+Na]+	186.073	30932474
AllCCS	[M+H]+	186.3	32859911
AllCCS	[M+H-H2O]+	183.5	32859911
AllCCS	[M+NH4]+	188.8	32859911
AllCCS	[M+Na]+	189.5	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	189.7	32859911
AllCCS	[M+HCOO]-	190.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lycopersiconol	CC(=O)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC12C	2425.7	Standard polar	33892256
Lycopersiconol	CC(=O)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC12C	2718.0	Standard non polar	33892256
Lycopersiconol	CC(=O)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC12C	2989.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lycopersiconol,1TMS,isomer #1	CC(=O)C1C(O[Si](C)(C)C)CC2C3CCC4CC(O)CCC4(C)C3CCC21C	2945.0	Semi standard non polar	33892256
Lycopersiconol,1TMS,isomer #2	CC(=O)C1C(O)CC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C	2977.0	Semi standard non polar	33892256
Lycopersiconol,1TMS,isomer #3	CC(O[Si](C)(C)C)=C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC12C	2917.4	Semi standard non polar	33892256
Lycopersiconol,1TMS,isomer #4	C=C(O[Si](C)(C)C)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC21C	2916.7	Semi standard non polar	33892256
Lycopersiconol,2TMS,isomer #1	CC(=O)C1C(O[Si](C)(C)C)CC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C	2901.4	Semi standard non polar	33892256
Lycopersiconol,2TMS,isomer #2	CC(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)CC2C3CCC4CC(O)CCC4(C)C3CCC12C	2939.8	Semi standard non polar	33892256
Lycopersiconol,2TMS,isomer #3	C=C(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2C3CCC4CC(O)CCC4(C)C3CCC21C	2903.1	Semi standard non polar	33892256
Lycopersiconol,2TMS,isomer #4	CC(O[Si](C)(C)C)=C1C(O)CC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2926.8	Semi standard non polar	33892256
Lycopersiconol,2TMS,isomer #5	C=C(O[Si](C)(C)C)C1C(O)CC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C	2906.1	Semi standard non polar	33892256
Lycopersiconol,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)CC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2939.0	Semi standard non polar	33892256
Lycopersiconol,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)CC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	2912.4	Standard non polar	33892256
Lycopersiconol,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C	2892.0	Semi standard non polar	33892256
Lycopersiconol,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C	2873.2	Standard non polar	33892256
Lycopersiconol,1TBDMS,isomer #1	CC(=O)C1C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4CC(O)CCC4(C)C3CCC21C	3177.1	Semi standard non polar	33892256
Lycopersiconol,1TBDMS,isomer #2	CC(=O)C1C(O)CC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3196.0	Semi standard non polar	33892256
Lycopersiconol,1TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC12C	3149.9	Semi standard non polar	33892256
Lycopersiconol,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC21C	3173.0	Semi standard non polar	33892256
Lycopersiconol,2TBDMS,isomer #1	CC(=O)C1C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3388.6	Semi standard non polar	33892256
Lycopersiconol,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4CC(O)CCC4(C)C3CCC12C	3390.9	Semi standard non polar	33892256
Lycopersiconol,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4CC(O)CCC4(C)C3CCC21C	3404.1	Semi standard non polar	33892256
Lycopersiconol,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)=C1C(O)CC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3387.8	Semi standard non polar	33892256
Lycopersiconol,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1C(O)CC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3399.6	Semi standard non polar	33892256
Lycopersiconol,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3596.5	Semi standard non polar	33892256
Lycopersiconol,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3661.3	Standard non polar	33892256
Lycopersiconol,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3591.8	Semi standard non polar	33892256
Lycopersiconol,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3577.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lycopersiconol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ou-1195000000-ad871d754cafb391f0ae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lycopersiconol GC-MS (2 TMS) - 70eV, Positive	splash10-03di-2115900000-c6a14d0ac6e467aebeeb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lycopersiconol 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 - Lycopersiconol 10V, Positive-QTOF	splash10-014r-0049000000-a18d0610ccbb23d486a0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 20V, Positive-QTOF	splash10-00kb-0095000000-575730f71dfe83e086ae	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 40V, Positive-QTOF	splash10-054k-0291000000-56f9ded01f4748396e95	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 10V, Positive-QTOF	splash10-014r-0049000000-a18d0610ccbb23d486a0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 20V, Positive-QTOF	splash10-00kb-0095000000-575730f71dfe83e086ae	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 40V, Positive-QTOF	splash10-054k-0291000000-56f9ded01f4748396e95	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 10V, Negative-QTOF	splash10-001i-0019000000-0a24c178b89606dc853e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 20V, Negative-QTOF	splash10-00lr-0029000000-82431e2dad80782b2568	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 40V, Negative-QTOF	splash10-01du-1094000000-bcfc1e39186c05686bba	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 10V, Negative-QTOF	splash10-001i-0019000000-0a24c178b89606dc853e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 20V, Negative-QTOF	splash10-00lr-0029000000-82431e2dad80782b2568	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 40V, Negative-QTOF	splash10-01du-1094000000-bcfc1e39186c05686bba	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 10V, Positive-QTOF	splash10-014i-0019000000-40f7dcf04e9a172b3435	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 20V, Positive-QTOF	splash10-014s-0192000000-77f6aeefd8bd2774df9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 40V, Positive-QTOF	splash10-0a4m-4910000000-080464f07a42f7813bdc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 10V, Negative-QTOF	splash10-001i-0019000000-4a49bddc31f003ed906d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 20V, Negative-QTOF	splash10-01b9-0095000000-a9d0d5c45a09e9edb6c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lycopersiconol 40V, Negative-QTOF	splash10-0079-0093000000-4976e218f3101559bd90	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB000740

KNApSAcK ID

Not Available

Chemspider ID

3311525

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4097385

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 Lycopersiconol (HMDB0029583)

MOL for HMDB0029583 (Lycopersiconol)

3D MOL for HMDB0029583 (Lycopersiconol)

3D SDF for HMDB0029583 (Lycopersiconol)

3D-SDF for HMDB0029583 (Lycopersiconol)

PDB for HMDB0029583 (Lycopersiconol)

3D PDB for HMDB0029583 (Lycopersiconol)

SMILES for HMDB0029583 (Lycopersiconol)

INCHI for HMDB0029583 (Lycopersiconol)

Structure for HMDB0029583 (Lycopersiconol)

3D Structure for HMDB0029583 (Lycopersiconol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra