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

2006-05-22 14:17:51 UTC

Update Date

2022-03-07 02:49:15 UTC

HMDB ID

HMDB0002391

Secondary Accession Numbers

HMDB02391

Metabolite Identification

Common Name

Uvaol

Description

Uvaol is a pentacyclic triterpene, found in the non-glyceride fraction of olive pomace oil (Olive pomace oil, also known as "orujo" olive oil, is a blend of refined-pomace oil and virgin olive oil, fit for human consumption). Pentacyclic triterpenes are natural compounds which are widely distributed in plants. These natural products have been demonstrated to possess anti-inflammatory properties. Triterpenoids have been reported to possess antioxidant properties, since they prevent lipid peroxidation and suppress superoxide anion generation. The triterpenes have a history of medicinal use in many Asian countries. Uvaol exhibits both pro- and anti-inflammatory properties depending on chemical structure and dose and may be useful in modulating the immune response; further studies are required to confirm the immunomodulatory behaviour of this triterpenoid, and characterise the mechanisms underlying the biphasic nature of some aspects of the inflammatory response. (PMID:17292619 ).

Structure

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

  Mrv1652305012020112D          

 35 39  0  0  0  0            999 V2000
   18.4400   -8.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4275   -9.0708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7191   -9.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1524   -7.8293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2901   -9.4832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8648   -8.2541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0025   -9.0666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2944  -10.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7191   -7.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5778  -10.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5772   -8.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1649   -6.9960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1399   -9.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7191  -10.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -8.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8648   -9.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5778   -9.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025  -10.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5897   -7.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8695  -10.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8898   -6.5918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8695   -9.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6022   -7.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4275   -9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7150   -8.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2901   -8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1569  -11.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9818  -11.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4442   -6.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9023   -5.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1524   -8.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -9.8915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2901  -11.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1552  -10.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5763   -9.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  4  1  0  0  0  0
  7 15  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  2  0  0  0  0
 10  8  1  0  0  0  0
  6 11  1  1  0  0  0
 12  4  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17  5  1  0  0  0  0
 18 14  1  0  0  0  0
 19  6  1  0  0  0  0
 20 22  1  0  0  0  0
 21 12  1  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
  2 24  1  6  0  0  0
  3 25  1  1  0  0  0
  5 26  1  1  0  0  0
 27 10  1  0  0  0  0
 28 10  1  0  0  0  0
 12 29  1  1  0  0  0
 21 30  1  6  0  0  0
  4 31  1  1  0  0  0
  7 32  1  6  0  0  0
  8 33  1  6  0  0  0
  3  7  1  0  0  0  0
 13 16  1  0  0  0  0
 19 23  1  0  0  0  0
  8 18  1  0  0  0  0
 10 20  1  0  0  0  0
 20 34  1  1  0  0  0
  2  1  1  0  0  0  0
 11 35  1  0  0  0  0
M  END

HMDB0002391
     RDKit          3D
Uvaol
 82 86  0  0  0  0  0  0  0  0999 V2000
   -3.8351   -2.3886   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -0.8623   -0.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9550   -0.2268    0.4263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5434   -0.1823   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -0.9937   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -1.0021   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -0.2884   -0.6438 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6816   -0.8204   -0.6498 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8261   -2.2416   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.6891   -2.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -0.7167   -2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.3812   -1.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6261    0.5556   -1.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    0.1477    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331   -1.0029    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017    1.4122    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    0.1434    0.2120 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9648    0.0583    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    0.7088    1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -0.0392    0.6924 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2991   -1.3129    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    0.8189    0.4699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2437    1.9315   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    1.3536    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    2.0324    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690    1.0341    1.0036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3313    0.7571    2.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    1.9295    2.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741    1.7862    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    0.9723   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -0.4684   -0.5857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8719   -0.8867   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793   -2.6981    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990   -2.9353   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -2.6805    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -0.6427   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -0.9698    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   -1.7514   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -2.0282   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -0.4665   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.7260   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -2.4930    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -2.8755   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -2.5235   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    0.1874   -2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -1.5858   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946   -1.7111   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -0.5205   -3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    1.3324   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307    1.5234   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -1.6440   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -1.5929    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5348   -0.6631    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    1.7454    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700    1.1061    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248    2.1838    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    1.1702   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -0.9424    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    0.7120    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    0.5766    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    1.7716    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -2.1827    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -1.5169    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -1.2230    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    2.3831   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    1.6408   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    2.8317   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    0.6125    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    2.0848    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    2.8664    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    2.5004    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907   -0.0145    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    0.3047    3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580    2.2932    2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    2.7337    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    2.0128   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    1.4050   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814    1.1553    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657   -1.0985    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7850   -1.9868   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9496   -0.6271   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635   -0.3864   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 26  3  1  0
 22  4  1  0
 20  7  1  0
 17  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  3 37  1  1
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  6
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  6
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  1
 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END

  Mrv1652305012020112D          

 35 39  0  0  0  0            999 V2000
   18.4400   -8.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4275   -9.0708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7191   -9.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1524   -7.8293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2901   -9.4832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8648   -8.2541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0025   -9.0666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2944  -10.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7191   -7.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5778  -10.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5772   -8.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1649   -6.9960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1399   -9.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7191  -10.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -8.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8648   -9.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5778   -9.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025  -10.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5897   -7.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8695  -10.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8898   -6.5918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8695   -9.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6022   -7.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4275   -9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7150   -8.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2901   -8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1569  -11.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9818  -11.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4442   -6.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9023   -5.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1524   -8.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -9.8915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2901  -11.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1552  -10.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5763   -9.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  4  1  0  0  0  0
  7 15  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  2  0  0  0  0
 10  8  1  0  0  0  0
  6 11  1  1  0  0  0
 12  4  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17  5  1  0  0  0  0
 18 14  1  0  0  0  0
 19  6  1  0  0  0  0
 20 22  1  0  0  0  0
 21 12  1  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
  2 24  1  6  0  0  0
  3 25  1  1  0  0  0
  5 26  1  1  0  0  0
 27 10  1  0  0  0  0
 28 10  1  0  0  0  0
 12 29  1  1  0  0  0
 21 30  1  6  0  0  0
  4 31  1  1  0  0  0
  7 32  1  6  0  0  0
  8 33  1  6  0  0  0
  3  7  1  0  0  0  0
 13 16  1  0  0  0  0
 19 23  1  0  0  0  0
  8 18  1  0  0  0  0
 10 20  1  0  0  0  0
 20 34  1  1  0  0  0
  2  1  1  0  0  0  0
 11 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002391

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1

> <INCHI_KEY>
XUARCIYIVXVTAE-ZAPOICBTSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
54.679501090128895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
6.109341654000001

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489433291560097

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.953297110466607

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6357052290198816

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.75549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uvaol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002391
     RDKit          3D
Uvaol
 82 86  0  0  0  0  0  0  0  0999 V2000
   -3.8351   -2.3886   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -0.8623   -0.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9550   -0.2268    0.4263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5434   -0.1823   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -0.9937   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -1.0021   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -0.2884   -0.6438 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6816   -0.8204   -0.6498 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8261   -2.2416   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.6891   -2.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -0.7167   -2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.3812   -1.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6261    0.5556   -1.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    0.1477    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331   -1.0029    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017    1.4122    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    0.1434    0.2120 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9648    0.0583    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    0.7088    1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -0.0392    0.6924 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2991   -1.3129    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    0.8189    0.4699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2437    1.9315   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    1.3536    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    2.0324    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690    1.0341    1.0036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3313    0.7571    2.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    1.9295    2.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741    1.7862    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    0.9723   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -0.4684   -0.5857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8719   -0.8867   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793   -2.6981    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990   -2.9353   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -2.6805    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -0.6427   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -0.9698    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   -1.7514   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -2.0282   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -0.4665   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.7260   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -2.4930    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -2.8755   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -2.5235   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    0.1874   -2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -1.5858   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946   -1.7111   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -0.5205   -3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    1.3324   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307    1.5234   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -1.6440   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -1.5929    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5348   -0.6631    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    1.7454    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700    1.1061    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248    2.1838    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    1.1702   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -0.9424    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    0.7120    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    0.5766    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    1.7716    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -2.1827    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -1.5169    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -1.2230    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    2.3831   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    1.6408   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    2.8317   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    0.6125    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    2.0848    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    2.8664    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    2.5004    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907   -0.0145    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    0.3047    3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580    2.2932    2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    2.7337    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    2.0128   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    1.4050   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814    1.1553    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657   -1.0985    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7850   -1.9868   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9496   -0.6271   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635   -0.3864   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 26  3  1  0
 22  4  1  0
 20  7  1  0
 17  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  3 37  1  1
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  6
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  6
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  1
 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END

HEADER    PROTEIN                                 01-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-20         0                                  
HETATM    1  C   UNK     0      34.421 -15.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.398 -16.932   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.076 -17.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.751 -14.615   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.408 -17.702   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.081 -15.408   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.738 -16.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.416 -19.242   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.076 -14.599   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.079 -20.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.411 -16.178   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.774 -13.059   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.728 -17.702   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.076 -19.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.738 -15.369   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.081 -16.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.079 -16.924   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.738 -20.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.434 -14.646   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.756 -19.242   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.128 -12.305   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.756 -17.702   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.457 -13.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.398 -18.472   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.068 -16.154   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.408 -16.162   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.293 -21.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.833 -21.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.429 -12.266   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.151 -10.765   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      35.751 -16.154   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      31.738 -18.464   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      30.408 -20.774   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0      26.423 -20.012   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      38.409 -17.718   0.000  0.00  0.00           O+0
CONECT    1    4    9    2                                                  
CONECT    2    3   13   24    1                                             
CONECT    3    2   14   25    7                                             
CONECT    4    1    6   12   31                                             
CONECT    5    7    8   17   26                                             
CONECT    6    4   11   16   19                                             
CONECT    7    5   15   32    3                                             
CONECT    8    5   10   33   18                                             
CONECT    9    1   15                                                       
CONECT   10    8   27   28   20                                             
CONECT   11    6   35                                                       
CONECT   12    4   21   29                                                  
CONECT   13    2   16                                                       
CONECT   14    3   18                                                       
CONECT   15    7    9                                                       
CONECT   16    6   13                                                       
CONECT   17    5   22                                                       
CONECT   18   14    8                                                       
CONECT   19    6   23                                                       
CONECT   20   22   10   34                                                  
CONECT   21   12   23   30                                                  
CONECT   22   20   17                                                       
CONECT   23   21   19                                                       
CONECT   24    2                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27   10                                                            
CONECT   28   10                                                            
CONECT   29   12                                                            
CONECT   30   21                                                            
CONECT   31    4                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34   20                                                            
CONECT   35   11                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0002391
HETATM    1  C1  UNL     1      -3.835  -2.389  -0.389  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.832  -0.862  -0.617  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.955  -0.227   0.426  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.543  -0.182  -0.075  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.060  -0.994  -0.988  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.319  -1.002  -1.521  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.256  -0.288  -0.644  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.682  -0.820  -0.650  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.826  -2.242  -0.275  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.178  -0.689  -2.074  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.676  -0.717  -2.179  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.272   0.381  -1.362  1.00  0.00           C  
HETATM   13  O1  UNL     1       6.626   0.556  -1.571  1.00  0.00           O  
HETATM   14  C13 UNL     1       4.923   0.148   0.081  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.633  -1.003   0.701  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.402   1.412   0.822  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.443   0.143   0.212  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.965   0.058   1.637  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.575   0.709   1.645  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.689  -0.039   0.692  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.299  -1.313   1.405  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.578   0.819   0.470  1.00  0.00           C  
HETATM   23  C22 UNL     1      -0.244   1.931  -0.461  1.00  0.00           C  
HETATM   24  C23 UNL     1      -1.142   1.354   1.717  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.445   2.032   1.469  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.469   1.034   1.004  1.00  0.00           C  
HETATM   27  C26 UNL     1      -4.331   0.757   2.261  1.00  0.00           C  
HETATM   28  O2  UNL     1      -4.811   1.930   2.799  1.00  0.00           O  
HETATM   29  C27 UNL     1      -4.374   1.786   0.010  1.00  0.00           C  
HETATM   30  C28 UNL     1      -5.547   0.972  -0.394  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.277  -0.468  -0.586  1.00  0.00           C  
HETATM   32  C30 UNL     1      -5.872  -0.887  -1.946  1.00  0.00           C  
HETATM   33  H1  UNL     1      -4.779  -2.698   0.113  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.799  -2.935  -1.337  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.035  -2.681   0.338  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.477  -0.643  -1.652  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.000  -0.970   1.302  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.724  -1.751  -1.421  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.639  -2.028  -1.819  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.253  -0.466  -2.517  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.408   0.726  -1.130  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.650  -2.493   0.778  1.00  0.00           H  
HETATM   43  H11 UNL     1       2.264  -2.875  -0.981  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.903  -2.523  -0.478  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.768   0.187  -2.596  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.803  -1.586  -2.642  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.095  -1.711  -1.934  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.924  -0.521  -3.242  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.746   1.332  -1.661  1.00  0.00           H  
HETATM   50  H18 UNL     1       6.831   1.523  -1.529  1.00  0.00           H  
HETATM   51  H19 UNL     1       6.098  -1.644  -0.106  1.00  0.00           H  
HETATM   52  H20 UNL     1       5.037  -1.593   1.416  1.00  0.00           H  
HETATM   53  H21 UNL     1       6.535  -0.663   1.295  1.00  0.00           H  
HETATM   54  H22 UNL     1       6.383   1.745   0.448  1.00  0.00           H  
HETATM   55  H23 UNL     1       5.570   1.106   1.887  1.00  0.00           H  
HETATM   56  H24 UNL     1       4.625   2.184   0.831  1.00  0.00           H  
HETATM   57  H25 UNL     1       3.122   1.170  -0.151  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.964  -0.942   2.063  1.00  0.00           H  
HETATM   59  H27 UNL     1       3.588   0.712   2.295  1.00  0.00           H  
HETATM   60  H28 UNL     1       1.194   0.577   2.682  1.00  0.00           H  
HETATM   61  H29 UNL     1       1.689   1.772   1.463  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.230  -2.183   0.732  1.00  0.00           H  
HETATM   63  H31 UNL     1       1.014  -1.517   2.227  1.00  0.00           H  
HETATM   64  H32 UNL     1      -0.693  -1.223   1.893  1.00  0.00           H  
HETATM   65  H33 UNL     1       0.773   2.383  -0.243  1.00  0.00           H  
HETATM   66  H34 UNL     1      -0.330   1.641  -1.552  1.00  0.00           H  
HETATM   67  H35 UNL     1      -0.886   2.832  -0.401  1.00  0.00           H  
HETATM   68  H36 UNL     1      -1.312   0.613   2.522  1.00  0.00           H  
HETATM   69  H37 UNL     1      -0.401   2.085   2.161  1.00  0.00           H  
HETATM   70  H38 UNL     1      -2.433   2.866   0.746  1.00  0.00           H  
HETATM   71  H39 UNL     1      -2.748   2.500   2.451  1.00  0.00           H  
HETATM   72  H40 UNL     1      -5.091  -0.015   2.062  1.00  0.00           H  
HETATM   73  H41 UNL     1      -3.668   0.305   3.056  1.00  0.00           H  
HETATM   74  H42 UNL     1      -5.558   2.293   2.263  1.00  0.00           H  
HETATM   75  H43 UNL     1      -4.622   2.734   0.504  1.00  0.00           H  
HETATM   76  H44 UNL     1      -3.714   2.013  -0.868  1.00  0.00           H  
HETATM   77  H45 UNL     1      -5.938   1.405  -1.364  1.00  0.00           H  
HETATM   78  H46 UNL     1      -6.381   1.155   0.323  1.00  0.00           H  
HETATM   79  H47 UNL     1      -5.866  -1.098   0.137  1.00  0.00           H  
HETATM   80  H48 UNL     1      -5.785  -1.987  -1.970  1.00  0.00           H  
HETATM   81  H49 UNL     1      -6.950  -0.627  -1.893  1.00  0.00           H  
HETATM   82  H50 UNL     1      -5.364  -0.386  -2.773  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   31   36
CONECT    3    4   26   37
CONECT    4    5    5   22
CONECT    5    6   38
CONECT    6    7   39   40
CONECT    7    8   20   41
CONECT    8    9   10   17
CONECT    9   42   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   14   49
CONECT   13   50
CONECT   14   15   16   17
CONECT   15   51   52   53
CONECT   16   54   55   56
CONECT   17   18   57
CONECT   18   19   58   59
CONECT   19   20   60   61
CONECT   20   21   22
CONECT   21   62   63   64
CONECT   22   23   24
CONECT   23   65   66   67
CONECT   24   25   68   69
CONECT   25   26   70   71
CONECT   26   27   29
CONECT   27   28   72   73
CONECT   28   74
CONECT   29   30   75   76
CONECT   30   31   77   78
CONECT   31   32   79
CONECT   32   80   81   82
END

HMDB0002391
     RDKit          3D
Uvaol
 82 86  0  0  0  0  0  0  0  0999 V2000
   -3.8351   -2.3886   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -0.8623   -0.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9550   -0.2268    0.4263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5434   -0.1823   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -0.9937   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -1.0021   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -0.2884   -0.6438 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6816   -0.8204   -0.6498 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8261   -2.2416   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.6891   -2.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -0.7167   -2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.3812   -1.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6261    0.5556   -1.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    0.1477    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331   -1.0029    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017    1.4122    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    0.1434    0.2120 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9648    0.0583    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    0.7088    1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -0.0392    0.6924 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2991   -1.3129    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    0.8189    0.4699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2437    1.9315   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    1.3536    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    2.0324    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690    1.0341    1.0036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3313    0.7571    2.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    1.9295    2.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741    1.7862    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    0.9723   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -0.4684   -0.5857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8719   -0.8867   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793   -2.6981    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990   -2.9353   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -2.6805    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -0.6427   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -0.9698    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   -1.7514   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -2.0282   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -0.4665   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.7260   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -2.4930    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -2.8755   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -2.5235   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    0.1874   -2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -1.5858   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946   -1.7111   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -0.5205   -3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    1.3324   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307    1.5234   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -1.6440   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -1.5929    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5348   -0.6631    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    1.7454    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700    1.1061    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248    2.1838    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    1.1702   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -0.9424    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    0.7120    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    0.5766    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    1.7716    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -2.1827    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -1.5169    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -1.2230    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    2.3831   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    1.6408   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    2.8317   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    0.6125    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    2.0848    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    2.8664    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    2.5004    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907   -0.0145    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    0.3047    3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580    2.2932    2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    2.7337    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    2.0128   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    1.4050   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814    1.1553    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657   -1.0985    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7850   -1.9868   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9496   -0.6271   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635   -0.3864   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  2  1  0
 26  3  1  0
 22  4  1  0
 20  7  1  0
 17  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  3 37  1  1
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  6
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  6
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  1
 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3.beta.)-urs-12-ene-3,28-diol	HMDB
(3beta)-Urs-12-ene-3,28-diol	HMDB
Urs-12-ene-3,28-diol	HMDB
Urs-12-ene-3beta,28-diol	HMDB
Urs-12-ene-3 beta,28-diol	HMDB
Uvaol	MeSH

Chemical Formula

C₃₀H₅₀O₂

Average Molecular Weight

442.728

Monoisotopic Molecular Weight

442.38108085

IUPAC Name

(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

Traditional Name

uvaol

CAS Registry Number

545-46-0

SMILES

[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C

InChI Identifier

InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1

InChI Key

XUARCIYIVXVTAE-ZAPOICBTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

triterpenoid (CHEBI:67894 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0002391)
Membrane (HMDB: HMDB0002391)

Source

Exogenous

Exogenous (HMDB: HMDB0002391)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Fruit

Pome

Apple (FooDB: FOOD00105)

Drupe

Sweet cherry (FooDB: FOOD00145)

Tropical fruit

Japanese persimmon (FooDB: FOOD00073)

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Herb and spice

Herb

Common sage (FooDB: FOOD00165)

Herbs and Spices (FooDB: FOOD00866)

Oilseed crop

Olive oil (FooDB: FOOD00909)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Endogenous (HMDB: HMDB0002391)

Process

Not Available

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	523.70 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.0002 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.130 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00027 g/L	ALOGPS
logP	6.13	ALOGPS
logP	6.11	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	18.95	ChemAxon
pKa (Strongest Basic)	-0.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.76 m³·mol⁻¹	ChemAxon
Polarizability	54.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	238.138	30932474
DeepCCS	[M+Na]+	212.384	30932474
AllCCS	[M+H]+	211.8	32859911
AllCCS	[M+H-H2O]+	210.3	32859911
AllCCS	[M+NH4]+	213.2	32859911
AllCCS	[M+Na]+	213.6	32859911
AllCCS	[M-H]-	207.4	32859911
AllCCS	[M+Na-2H]-	209.4	32859911
AllCCS	[M+HCOO]-	211.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Uvaol	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C	2829.8	Standard polar	33892256
Uvaol	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C	3587.0	Standard non polar	33892256
Uvaol	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C	3737.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Uvaol,1TMS,isomer #1	C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO[Si](C)(C)C)CC[C@H]1C	3623.2	Semi standard non polar	33892256
Uvaol,1TMS,isomer #2	C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC[C@H]1C	3644.9	Semi standard non polar	33892256
Uvaol,2TMS,isomer #1	C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO[Si](C)(C)C)CC[C@H]1C	3579.4	Semi standard non polar	33892256
Uvaol,1TBDMS,isomer #1	C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO[Si](C)(C)C(C)(C)C)CC[C@H]1C	3871.5	Semi standard non polar	33892256
Uvaol,1TBDMS,isomer #2	C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC[C@H]1C	3867.0	Semi standard non polar	33892256
Uvaol,2TBDMS,isomer #1	C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO[Si](C)(C)C(C)(C)C)CC[C@H]1C	4081.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Uvaol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-0122900000-175477ab5c748536c9d7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uvaol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-1021190000-48704668226df9f3244d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uvaol 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Uvaol Quattro_QQQ 10V, N/A-QTOF (Annotated)	splash10-0006-0100900000-4a0d73fcef1863afc64a	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Uvaol Quattro_QQQ 25V, N/A-QTOF (Annotated)	splash10-0007-1920000000-d125a3fb0c728f5dbb40	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Uvaol Quattro_QQQ 40V, N/A-QTOF (Annotated)	splash10-059b-5900000000-fd6e8a3360a0b0a72052	2012-07-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uvaol 10V, Positive-QTOF	splash10-004l-0000900000-1b790f5e9eb5bf2bf90e	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uvaol 20V, Positive-QTOF	splash10-056r-1231900000-29ce819c5908fe6bde31	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uvaol 40V, Positive-QTOF	splash10-0pvj-7694100000-2b9064a475a1e08a9d51	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uvaol 10V, Negative-QTOF	splash10-0006-0000900000-7faf32cca5b2bea1eab2	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uvaol 20V, Negative-QTOF	splash10-006x-0001900000-ae3e9b87b7df659c3633	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uvaol 40V, Negative-QTOF	splash10-0005-1009600000-56d6425409f73e689b7c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uvaol 10V, Positive-QTOF	splash10-0006-0001900000-28e870d4f02aa2fd80bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uvaol 20V, Positive-QTOF	splash10-0f9f-0693500000-7540a7ec9759094ded0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uvaol 40V, Positive-QTOF	splash10-009l-1950100000-018a3d754cb4bbca193e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uvaol 10V, Negative-QTOF	splash10-0006-0000900000-849799f7ece1fdb1b84b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uvaol 20V, Negative-QTOF	splash10-0006-0000900000-849799f7ece1fdb1b84b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uvaol 40V, Negative-QTOF	splash10-05g3-0001900000-abd852c3c467163ae213	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	2012-12-05	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

FDB013518

KNApSAcK ID

C00032467

Chemspider ID

83774

KEGG Compound ID

Not Available

BioCyc ID

CPD-14494

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92802

PDB ID

Not Available

ChEBI ID

519375

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1296251

References

Synthesis Reference

Zurcher, A.; Jeger, O.; Ruzicka, L. Triterpenes. CLXXX. The conversion of quinovaic acid to phyllanthol and uvaol. The constitution of ursolic acid and of uvaol. Helvetica Chimica Acta (1954), 37 2145-52.

Material Safety Data Sheet (MSDS)

Not Available

General References

Marquez-Martin A, De La Puerta R, Fernandez-Arche A, Ruiz-Gutierrez V, Yaqoob P: Modulation of cytokine secretion by pentacyclic triterpenes from olive pomace oil in human mononuclear cells. Cytokine. 2006 Dec;36(5-6):211-7. Epub 2007 Feb 9. [PubMed:17292619 ]

Showing metabocard for Uvaol (HMDB0002391)

MOL for HMDB0002391 (Uvaol)

3D MOL for HMDB0002391 (Uvaol)

3D SDF for HMDB0002391 (Uvaol)

3D-SDF for HMDB0002391 (Uvaol)

PDB for HMDB0002391 (Uvaol)

3D PDB for HMDB0002391 (Uvaol)

SMILES for HMDB0002391 (Uvaol)

INCHI for HMDB0002391 (Uvaol)

Structure for HMDB0002391 (Uvaol)

3D Structure for HMDB0002391 (Uvaol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra