Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 00:46:58 UTC

Update Date

2021-09-24 00:46:58 UTC

HMDB ID

HMDB0303288

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Santalol (alpha and beta)

Description

Santalol (alpha and beta) is also known as santalol (alpha and beta). Santalol (alpha and beta) is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Santalol (alpha and beta) is a sweet, deep, and sandalwood tasting compound found in wild celery, which makes santalol (alpha and beta) a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513502D          

 39 42  0  0  1  0            999 V2000
    2.5498   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.6190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2020    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -0.5093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6789   -0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    1.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    2.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699    1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152   -1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214   -1.8990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6214   -0.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3359   -0.6615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7450    1.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -0.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -1.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    1.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824    1.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214   -2.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  1  0  0  0
 14  6  1  6  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 20  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  2  0  0  0  0
 27 26  1  0  0  0  0
 28 18  2  0  0  0  0
 29 22  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 19  1  6  0  0  0
 31 24  1  1  0  0  0
 31 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 26  1  0  0  0  0
 33  5  1  0  0  0  0
 34 11  1  0  0  0  0
 12 35  1  1  0  0  0
 36 13  1  0  0  0  0
 37 21  1  0  0  0  0
 29 38  1  1  0  0  0
 30 39  1  1  0  0  0
M  END

HMDB0303288
     RDKit          3D
Santalol (alpha and beta)
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.7076   -1.7863    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -0.4317    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -0.2142    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    0.9793    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    0.8821   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.1148   -0.5040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4511   -1.5079   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    0.0565   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378   -0.7887   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -0.1374    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    1.2623   -0.0456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4544    1.4090   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    0.2208    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    0.0350    1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    0.5211   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516    1.6889   -0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    0.3739    2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    0.3411    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    0.8954    0.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9511   -0.2641    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -0.6802   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    0.1038   -1.0922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5336    1.4542   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.2205    0.1747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9561   -1.6902    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    0.4624    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -0.0060   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    0.7547   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    0.2549   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    1.1710   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -1.1969   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597   -1.4184    1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -2.1338    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -1.5357    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -2.4803    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -1.0368    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    1.9355    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.1652    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    1.9145   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419    0.6197   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -2.1268   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -1.6170   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -2.0469    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -0.1356   -2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -1.8392   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -0.5686   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.4757    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    2.0787    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    2.2724   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234    1.4321   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    0.9701    2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -0.4827    2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -0.6811    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -0.0196   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    0.6802    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166    2.0369   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.8231    3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872   -0.0493    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    1.6139    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044   -0.0623   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.1166    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -1.7556   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -0.2820   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    0.1865   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    2.1991   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    1.7939   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -2.0332    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -2.3133   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -1.9383    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    0.2381    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.5637    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -1.0959   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275    0.2135   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    1.8609   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    1.0835    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    0.8760   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    2.2185   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -1.8369   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882   -1.4608   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -1.0615    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 13  6  1  0
 24 18  1  0
 12  8  1  0
 23 19  1  0
 13 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  1
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  1
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  6
 23 65  1  0
 23 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
M  END


  Mrv1533007131513502D          

 39 42  0  0  1  0            999 V2000
    2.5498   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.6190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2020    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -0.5093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6789   -0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    1.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    2.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699    1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152   -1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214   -1.8990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6214   -0.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3359   -0.6615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7450    1.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -0.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -1.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    1.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824    1.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214   -2.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  1  0  0  0
 14  6  1  6  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 20  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  2  0  0  0  0
 27 26  1  0  0  0  0
 28 18  2  0  0  0  0
 29 22  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 19  1  6  0  0  0
 31 24  1  1  0  0  0
 31 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 26  1  0  0  0  0
 33  5  1  0  0  0  0
 34 11  1  0  0  0  0
 12 35  1  1  0  0  0
 36 13  1  0  0  0  0
 37 21  1  0  0  0  0
 29 38  1  1  0  0  0
 30 39  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303288

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC[C@@]1(C)C(=C)[C@]2([H])CC[C@@]1([H])C2)=C(/C)CO.[H]\C(CC[C@]1(C)C2([H])CC3([H])[C@]([H])(C2)C13C)=C(/C)CO

> <INCHI_IDENTIFIER>
InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/b10-5-;11-5-/t11?,12-,13?,14+,15?;13-,14+,15+/m01/s1

> <INCHI_KEY>
MDCTURIGCBTRQI-DUVCVOTCSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.712

> <EXACT_MASS>
440.365430786

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
26.90404852625864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol; (2Z)-5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
2.8203870296666658

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.64402351693546

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797041136924284

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
67.46910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol; β-santalol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303288
     RDKit          3D
Santalol (alpha and beta)
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.7076   -1.7863    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -0.4317    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -0.2142    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    0.9793    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    0.8821   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.1148   -0.5040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4511   -1.5079   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    0.0565   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378   -0.7887   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -0.1374    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    1.2623   -0.0456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4544    1.4090   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    0.2208    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    0.0350    1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    0.5211   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516    1.6889   -0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    0.3739    2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    0.3411    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    0.8954    0.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9511   -0.2641    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -0.6802   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    0.1038   -1.0922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5336    1.4542   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.2205    0.1747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9561   -1.6902    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    0.4624    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -0.0060   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    0.7547   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    0.2549   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    1.1710   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -1.1969   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597   -1.4184    1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -2.1338    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -1.5357    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -2.4803    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -1.0368    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    1.9355    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.1652    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    1.9145   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419    0.6197   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -2.1268   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -1.6170   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -2.0469    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -0.1356   -2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -1.8392   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -0.5686   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.4757    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    2.0787    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    2.2724   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234    1.4321   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    0.9701    2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -0.4827    2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -0.6811    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -0.0196   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    0.6802    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166    2.0369   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.8231    3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872   -0.0493    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    1.6139    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044   -0.0623   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.1166    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -1.7556   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -0.2820   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    0.1865   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    2.1991   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    1.7939   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -2.0332    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -2.3133   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -1.9383    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    0.2381    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.5637    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -1.0959   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275    0.2135   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    1.8609   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    1.0835    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    0.8760   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    2.2185   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -1.8369   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882   -1.4608   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -1.0615    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 13  6  1  0
 24 18  1  0
 12  8  1  0
 23 19  1  0
 13 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  1
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  1
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  6
 23 65  1  0
 23 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       4.760  -1.014   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.510   0.452   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.748  -0.690   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.269   1.088   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.256  -0.095   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.199   0.764   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.649  -1.650   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.728   1.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.304   1.614   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.773   0.169   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.002  -0.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.249  -1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.244   0.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.406  -0.951   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.134  -0.312   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.317   2.797   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.427   5.466   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.161  -3.545   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.344  -1.502   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.364   1.392   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.891   2.839   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.160  -2.775   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.160  -1.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.354   0.212   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.108  -2.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.384   3.751   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.901   4.019   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.827  -2.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.493  -3.545   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.493  -0.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.827  -1.235   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.857   2.304   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       1.725  -1.540   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.531  -0.448   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.028  -2.484   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.042   1.984   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      13.407   3.107   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      10.493  -5.085   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      10.493   1.075   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10   33                                                  
CONECT    6    4   14                                                       
CONECT    7   11   12                                                       
CONECT    8   11   13                                                       
CONECT    9   10   16                                                       
CONECT   10    1    5    9                                                  
CONECT   11    7    8   14   34                                             
CONECT   12    7   13   15   35                                             
CONECT   13    8   12   15   36                                             
CONECT   14    2    6   11   15                                             
CONECT   15    3   12   13   14                                             
CONECT   16    9                                                            
CONECT   17   27                                                            
CONECT   18   28                                                            
CONECT   19   31                                                            
CONECT   20   21   24                                                       
CONECT   21   20   27   37                                                  
CONECT   22   23   29                                                       
CONECT   23   22   30                                                       
CONECT   24   20   31                                                       
CONECT   25   29   30                                                       
CONECT   26   27   32                                                       
CONECT   27   17   21   26                                                  
CONECT   28   18   29   31                                                  
CONECT   29   22   25   28   38                                             
CONECT   30   23   25   31   39                                             
CONECT   31   19   24   28   30                                             
CONECT   32   26                                                            
CONECT   33    5                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   21                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0303288
HETATM    1  C1  UNL     1       3.708  -1.786   1.125  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.110  -0.432   0.683  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.837  -0.214   0.902  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.075   0.979   0.576  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.130   0.882  -0.564  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.964  -0.115  -0.504  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.451  -1.508  -0.420  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.843   0.057  -1.735  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.038  -0.789  -1.346  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.333  -0.137   0.010  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.853   1.262  -0.046  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.454   1.409  -1.499  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.005   0.221   0.549  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.784   0.035   1.992  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.988   0.521  -0.000  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.452   1.689  -0.433  1.00  0.00           O  
HETATM   17  C16 UNL     1      -1.783   0.374   2.570  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.995   0.341   1.277  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.196   0.895   0.600  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.951  -0.264   0.017  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.178  -0.680  -1.226  1.00  0.00           C  
HETATM   22  C21 UNL     1      -1.914   0.104  -1.092  1.00  0.00           C  
HETATM   23  C22 UNL     1      -2.534   1.454  -0.672  1.00  0.00           C  
HETATM   24  C23 UNL     1      -1.157  -0.220   0.175  1.00  0.00           C  
HETATM   25  C24 UNL     1      -0.956  -1.690   0.384  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.163   0.462   0.215  1.00  0.00           C  
HETATM   27  C26 UNL     1       1.127  -0.006  -0.851  1.00  0.00           C  
HETATM   28  C27 UNL     1       2.374   0.755  -0.681  1.00  0.00           C  
HETATM   29  C28 UNL     1       3.553   0.255  -0.425  1.00  0.00           C  
HETATM   30  C29 UNL     1       4.768   1.171  -0.273  1.00  0.00           C  
HETATM   31  C30 UNL     1       3.752  -1.197  -0.274  1.00  0.00           C  
HETATM   32  O2  UNL     1       4.260  -1.418   1.035  1.00  0.00           O  
HETATM   33  H1  UNL     1       3.089  -2.134   1.977  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.702  -1.536   1.494  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.685  -2.480   0.276  1.00  0.00           H  
HETATM   36  H4  UNL     1       1.277  -1.037   1.427  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.637   1.935   0.552  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.449   1.165   1.553  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.222   1.914  -0.776  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.742   0.620  -1.485  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.957  -2.127  -1.228  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.625  -1.617  -0.690  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.648  -2.047   0.515  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.396  -0.136  -2.669  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.859  -1.839  -1.198  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.915  -0.569  -2.004  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.171  -0.476   0.603  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.310   2.079   0.495  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.879   2.272  -1.760  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.423   1.432  -2.075  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.693   0.970   2.587  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.679  -0.483   2.456  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.955  -0.681   2.161  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.384  -0.020  -0.928  1.00  0.00           H  
HETATM   55  H23 UNL     1       4.928   0.680   0.606  1.00  0.00           H  
HETATM   56  H24 UNL     1       4.017   2.037  -1.180  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.501   0.823   3.225  1.00  0.00           H  
HETATM   58  H26 UNL     1      -0.887  -0.049   2.988  1.00  0.00           H  
HETATM   59  H27 UNL     1      -3.759   1.614   1.148  1.00  0.00           H  
HETATM   60  H28 UNL     1      -5.004  -0.062  -0.183  1.00  0.00           H  
HETATM   61  H29 UNL     1      -3.875  -1.117   0.725  1.00  0.00           H  
HETATM   62  H30 UNL     1      -3.053  -1.756  -1.311  1.00  0.00           H  
HETATM   63  H31 UNL     1      -3.744  -0.282  -2.090  1.00  0.00           H  
HETATM   64  H32 UNL     1      -1.308   0.186  -1.980  1.00  0.00           H  
HETATM   65  H33 UNL     1      -1.776   2.199  -0.451  1.00  0.00           H  
HETATM   66  H34 UNL     1      -3.273   1.794  -1.400  1.00  0.00           H  
HETATM   67  H35 UNL     1      -1.595  -2.033   1.249  1.00  0.00           H  
HETATM   68  H36 UNL     1      -1.243  -2.313  -0.467  1.00  0.00           H  
HETATM   69  H37 UNL     1       0.081  -1.938   0.674  1.00  0.00           H  
HETATM   70  H38 UNL     1       0.640   0.238   1.200  1.00  0.00           H  
HETATM   71  H39 UNL     1       0.057   1.564   0.179  1.00  0.00           H  
HETATM   72  H40 UNL     1       1.202  -1.096  -0.807  1.00  0.00           H  
HETATM   73  H41 UNL     1       0.728   0.213  -1.875  1.00  0.00           H  
HETATM   74  H42 UNL     1       2.290   1.861  -0.782  1.00  0.00           H  
HETATM   75  H43 UNL     1       5.038   1.084   0.803  1.00  0.00           H  
HETATM   76  H44 UNL     1       5.567   0.876  -0.952  1.00  0.00           H  
HETATM   77  H45 UNL     1       4.417   2.219  -0.417  1.00  0.00           H  
HETATM   78  H46 UNL     1       2.899  -1.837  -0.383  1.00  0.00           H  
HETATM   79  H47 UNL     1       4.588  -1.461  -0.995  1.00  0.00           H  
HETATM   80  H48 UNL     1       5.178  -1.062   1.123  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   15
CONECT    3    4   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7    8   13
CONECT    7   41   42   43
CONECT    8    9   12   44
CONECT    9   10   45   46
CONECT   10   11   13   47
CONECT   11   12   13   48
CONECT   12   49   50
CONECT   13   14
CONECT   14   51   52   53
CONECT   15   16   54   55
CONECT   16   56
CONECT   17   18   18   57   58
CONECT   18   19   24
CONECT   19   20   23   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   24   64
CONECT   23   65   66
CONECT   24   25   26
CONECT   25   67   68   69
CONECT   26   27   70   71
CONECT   27   28   72   73
CONECT   28   29   29   74
CONECT   29   30   31
CONECT   30   75   76   77
CONECT   31   32   78   79
CONECT   32   80
END

HMDB0303288
     RDKit          3D
Santalol (alpha and beta)
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.7076   -1.7863    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -0.4317    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -0.2142    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    0.9793    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    0.8821   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.1148   -0.5040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4511   -1.5079   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    0.0565   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378   -0.7887   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -0.1374    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    1.2623   -0.0456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4544    1.4090   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    0.2208    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    0.0350    1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    0.5211   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516    1.6889   -0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    0.3739    2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    0.3411    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    0.8954    0.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9511   -0.2641    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -0.6802   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    0.1038   -1.0922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5336    1.4542   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.2205    0.1747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9561   -1.6902    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    0.4624    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -0.0060   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    0.7547   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    0.2549   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    1.1710   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -1.1969   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597   -1.4184    1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -2.1338    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -1.5357    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -2.4803    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -1.0368    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    1.9355    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.1652    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    1.9145   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419    0.6197   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -2.1268   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -1.6170   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -2.0469    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -0.1356   -2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -1.8392   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -0.5686   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.4757    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    2.0787    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    2.2724   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234    1.4321   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    0.9701    2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -0.4827    2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -0.6811    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -0.0196   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    0.6802    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166    2.0369   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.8231    3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872   -0.0493    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    1.6139    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044   -0.0623   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.1166    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -1.7556   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -0.2820   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    0.1865   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    2.1991   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    1.7939   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -2.0332    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -2.3133   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -1.9383    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    0.2381    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.5637    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -1.0959   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275    0.2135   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    1.8609   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    1.0835    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    0.8760   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    2.2185   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -1.8369   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882   -1.4608   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -1.0615    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 13  6  1  0
 24 18  1  0
 12  8  1  0
 23 19  1  0
 13 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  1
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  1
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  6
 23 65  1  0
 23 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Santalol (a and b)	Generator
Santalol (α and β)	Generator
Santalol	MeSH

Chemical Formula

C₃₀H₄₈O₂

Average Molecular Weight

440.712

Monoisotopic Molecular Weight

440.365430786

IUPAC Name

(2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol; (2Z)-5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol

Traditional Name

(2Z)-5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol; β-santalol

CAS Registry Number

Not Available

SMILES

[H]\C(CC[C@@]1(C)C(=C)[C@]2([H])CC[C@@]1([H])C2)=C(/C)CO.[H]\C(CC[C@]1(C)C2([H])CC3([H])[C@]([H])(C2)C13C)=C(/C)CO

InChI Identifier

InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/b10-5-;11-5-/t11?,12-,13?,14+,15?;13-,14+,15+/m01/s1

InChI Key

MDCTURIGCBTRQI-DUVCVOTCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Santalane sesquiterpenoid
Sesquiterpenoid
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Wild celery (FooDB: FOOD00015)

Process

Not Available

Role

Biological role

allergen (HMDB: HMDB0303288)
trichomonicide (HMDB: HMDB0303288)

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	3.93	ALOGPS
logP	2.82	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	67.47 m³·mol⁻¹	ChemAxon
Polarizability	26.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	207.264	32859911
AllCCS	[M+H-H2O]+	206.012	32859911
AllCCS	[M+Na]+	208.712	32859911
AllCCS	[M+NH4]+	208.394	32859911
AllCCS	[M-H]-	209.02	32859911
AllCCS	[M+Na-2H]-	210.572	32859911
AllCCS	[M+HCOO]-	212.426	32859911
DeepCCS	[M-2H]-	235.895	30932474
DeepCCS	[M+Na]+	209.818	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalol (alpha and beta) 10V, Positive-QTOF	splash10-0006-0000900000-dda4e5a33dbb350c6a50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalol (alpha and beta) 20V, Positive-QTOF	splash10-0006-0000900000-dda4e5a33dbb350c6a50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalol (alpha and beta) 40V, Positive-QTOF	splash10-0006-0000900000-dda4e5a33dbb350c6a50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalol (alpha and beta) 10V, Negative-QTOF	splash10-000i-0000900000-8e9731a55b0ad899897d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalol (alpha and beta) 20V, Negative-QTOF	splash10-000i-0000900000-8e9731a55b0ad899897d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santalol (alpha and beta) 40V, Negative-QTOF	splash10-000i-0000900000-8e9731a55b0ad899897d	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB010229

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

24832101

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

Not Available

Showing metabocard for Santalol (alpha and beta) (HMDB0303288)

MOL for HMDB0303288 (Santalol (alpha and beta))

3D MOL for HMDB0303288 (Santalol (alpha and beta))

3D SDF for HMDB0303288 (Santalol (alpha and beta))

3D-SDF for HMDB0303288 (Santalol (alpha and beta))

PDB for HMDB0303288 (Santalol (alpha and beta))

3D PDB for HMDB0303288 (Santalol (alpha and beta))

SMILES for HMDB0303288 (Santalol (alpha and beta))

INCHI for HMDB0303288 (Santalol (alpha and beta))

Structure for HMDB0303288 (Santalol (alpha and beta))

3D Structure for HMDB0303288 (Santalol (alpha and beta))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra