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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:02 UTC

Update Date

2022-03-07 02:52:19 UTC

HMDB ID

HMDB0029849

Secondary Accession Numbers

HMDB29849

Metabolite Identification

Common Name

(+)-trans-Carveol glucoside

Description

(+)-trans-Carveol glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on (+)-trans-Carveol glucoside.

Structure

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

HMDB0029849
     RDKit          3D
(+)-trans-Carveol glucoside
 48 49  0  0  0  0  0  0  0  0999 V2000
    4.4564    2.1256   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    1.2149   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    1.4160   -2.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    0.0029   -0.5631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3943   -0.0711    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -1.4541    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -1.7197    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -3.0360    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -0.6305   -0.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2086   -0.9249   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -0.1726    0.0094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1223   -0.9754    0.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -0.3297    1.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1128   -1.1816    1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1732   -0.3631    2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    0.3809    0.1207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0136    1.1933    0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    1.2537   -0.7140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8620    1.5683   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    0.5684   -1.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0439    1.5620   -1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -0.1513   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614    3.0310   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    2.0079    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.1872   -2.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    1.7948   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    0.4629   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196   -0.8707   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    0.7138    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -0.0385    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085   -2.1622    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -3.4972   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -2.9641    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -3.7090    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    0.2336    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    0.6147    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    0.4842    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -1.4835    2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -2.0181    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -0.6744    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.3337   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3149    1.9085    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    2.1847   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    0.7535   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -0.1152   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    1.1611   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -0.8041   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    0.8570   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22  4  1  0
 20 11  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  6
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
 11 36  1  1
 13 37  1  1
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  6
 17 42  1  0
 18 43  1  1
 19 44  1  0
 20 45  1  6
 21 46  1  0
 22 47  1  0
 22 48  1  0
M  END


  Mrv0541 02241207472D          

 22 23  0  0  0  0            999 V2000
   -2.7605   -7.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -7.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894   -7.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -6.3383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1894   -5.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894   -5.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -3.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -5.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7605   -5.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -4.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -4.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0974   -3.4508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6171   -3.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3316   -3.4508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3316   -4.2758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0460   -4.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -3.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -2.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -3.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -4.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 17  1  6  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 13 20  1  6  0  0  0
 12 21  1  1  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029849

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)[C@H]1CC=C(C)[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O6/c1-8(2)10-5-4-9(3)11(6-10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4,10-20H,1,5-7H2,2-3H3/t10-,11+,12+,13+,14-,15+,16+/m0/s1

> <INCHI_KEY>
IPOIBBMZOXJYFV-VLUPQUSQSA-N

> <FORMULA>
C16H26O6

> <MOLECULAR_WEIGHT>
314.374

> <EXACT_MASS>
314.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.8407322132741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
0.2181659390000004

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199908427149804

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2100962426362

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083684391609

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
80.4091

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029849
     RDKit          3D
(+)-trans-Carveol glucoside
 48 49  0  0  0  0  0  0  0  0999 V2000
    4.4564    2.1256   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    1.2149   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    1.4160   -2.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    0.0029   -0.5631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3943   -0.0711    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -1.4541    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -1.7197    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -3.0360    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -0.6305   -0.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2086   -0.9249   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -0.1726    0.0094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1223   -0.9754    0.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -0.3297    1.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1128   -1.1816    1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1732   -0.3631    2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    0.3809    0.1207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0136    1.1933    0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    1.2537   -0.7140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8620    1.5683   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    0.5684   -1.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0439    1.5620   -1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -0.1513   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614    3.0310   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    2.0079    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.1872   -2.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    1.7948   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    0.4629   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196   -0.8707   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    0.7138    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -0.0385    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085   -2.1622    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -3.4972   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -2.9641    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -3.7090    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    0.2336    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    0.6147    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    0.4842    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -1.4835    2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -2.0181    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -0.6744    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.3337   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3149    1.9085    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    2.1847   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    0.7535   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -0.1152   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    1.1611   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -0.8041   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    0.8570   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22  4  1  0
 20 11  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  6
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
 11 36  1  1
 13 37  1  1
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  6
 17 42  1  0
 18 43  1  1
 19 44  1  0
 20 45  1  6
 21 46  1  0
 22 47  1  0
 22 48  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.153 -14.141   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.487 -13.371   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.820 -14.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.487 -11.831   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.820 -11.061   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.820  -9.521   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.487  -8.751   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.487  -7.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.153  -9.521   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.153 -11.061   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.152  -8.751   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.182  -7.981   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.182  -6.441   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.152  -5.671   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.486  -6.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.486  -7.981   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.819  -8.751   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.819  -5.671   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.152  -4.131   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.515  -5.671   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.515  -8.751   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.849  -7.981   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   17   10                                                  
CONECT   10    9    4                                                       
CONECT   11   12   16                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   11   17                                                  
CONECT   17    9   16                                                       
CONECT   18   15                                                            
CONECT   19   14                                                            
CONECT   20   13                                                            
CONECT   21   12   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0029849
HETATM    1  C1  UNL     1       4.456   2.126  -0.174  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.065   1.215  -1.050  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.309   1.416  -2.484  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.383   0.003  -0.563  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.394  -0.071   0.962  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.872  -1.454   1.275  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.677  -1.720   0.739  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.030  -3.036   0.955  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.060  -0.631  -0.066  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.209  -0.925  -0.494  1.00  0.00           O  
HETATM   11  C10 UNL     1      -1.219  -0.173   0.009  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.122  -0.975   0.654  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.214  -0.330   1.167  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.113  -1.182   1.996  1.00  0.00           C  
HETATM   15  O3  UNL     1      -5.173  -0.363   2.438  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.040   0.381   0.121  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.014   1.193   0.697  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.157   1.254  -0.714  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.862   1.568  -1.895  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.882   0.568  -1.156  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.044   1.562  -1.655  1.00  0.00           O  
HETATM   22  C16 UNL     1       1.989  -0.151  -1.128  1.00  0.00           C  
HETATM   23  H1  UNL     1       4.961   3.031  -0.498  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.292   2.008   0.892  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.632   2.187  -2.872  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.350   1.795  -2.693  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.239   0.463  -3.071  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.020  -0.871  -0.892  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.790   0.714   1.420  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.444  -0.039   1.269  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.408  -2.162   1.873  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.758  -3.497  -0.034  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.140  -2.964   1.617  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.742  -3.709   1.429  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.939   0.234   0.657  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.901   0.615   0.725  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.821   0.484   1.846  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.578  -1.483   2.927  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.570  -2.018   1.469  1.00  0.00           H  
HETATM   40  H18 UNL     1      -6.045  -0.674   2.116  1.00  0.00           H  
HETATM   41  H19 UNL     1      -4.557  -0.334  -0.557  1.00  0.00           H  
HETATM   42  H20 UNL     1      -5.315   1.909   0.107  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.934   2.185  -0.192  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.272   0.753  -2.298  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.130  -0.115  -1.985  1.00  0.00           H  
HETATM   46  H24 UNL     1      -0.528   1.161  -2.398  1.00  0.00           H  
HETATM   47  H25 UNL     1       2.064  -0.804  -2.010  1.00  0.00           H  
HETATM   48  H26 UNL     1       1.684   0.857  -1.525  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3    4
CONECT    3   25   26   27
CONECT    4    5   22   28
CONECT    5    6   29   30
CONECT    6    7    7   31
CONECT    7    8    9
CONECT    8   32   33   34
CONECT    9   10   22   35
CONECT   10   11
CONECT   11   12   20   36
CONECT   12   13
CONECT   13   14   16   37
CONECT   14   15   38   39
CONECT   15   40
CONECT   16   17   18   41
CONECT   17   42
CONECT   18   19   20   43
CONECT   19   44
CONECT   20   21   45
CONECT   21   46
CONECT   22   47   48
END

HMDB0029849
     RDKit          3D
(+)-trans-Carveol glucoside
 48 49  0  0  0  0  0  0  0  0999 V2000
    4.4564    2.1256   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    1.2149   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    1.4160   -2.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    0.0029   -0.5631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3943   -0.0711    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -1.4541    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -1.7197    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -3.0360    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -0.6305   -0.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2086   -0.9249   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -0.1726    0.0094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1223   -0.9754    0.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -0.3297    1.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1128   -1.1816    1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1732   -0.3631    2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    0.3809    0.1207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0136    1.1933    0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    1.2537   -0.7140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8620    1.5683   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    0.5684   -1.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0439    1.5620   -1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -0.1513   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614    3.0310   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    2.0079    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.1872   -2.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    1.7948   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    0.4629   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196   -0.8707   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    0.7138    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -0.0385    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085   -2.1622    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -3.4972   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -2.9641    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -3.7090    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    0.2336    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    0.6147    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    0.4842    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -1.4835    2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -2.0181    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -0.6744    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.3337   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3149    1.9085    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    2.1847   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    0.7535   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -0.1152   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    1.1611   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -0.8041   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    0.8570   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22  4  1  0
 20 11  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  6
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
 11 36  1  1
 13 37  1  1
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  6
 17 42  1  0
 18 43  1  1
 19 44  1  0
 20 45  1  6
 21 46  1  0
 22 47  1  0
 22 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆O₆

Average Molecular Weight

314.374

Monoisotopic Molecular Weight

314.172938564

IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]oxy}oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

114673-98-2

SMILES

CC(=C)[C@H]1CC=C(C)[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C16H26O6/c1-8(2)10-5-4-9(3)11(6-10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4,10-20H,1,5-7H2,2-3H3/t10-,11+,12+,13+,14-,15+,16+/m0/s1

InChI Key

IPOIBBMZOXJYFV-VLUPQUSQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
P-menthane monoterpenoid
Oxane
Monosaccharide
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029849)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029849)

Source

Endogenous

Endogenous (HMDB: HMDB0029849)

Plant

Plant (HMDB: HMDB0029849)

Animal

Animal (HMDB: HMDB0029849)

Exogenous

Food

Food (HMDB: HMDB0029849)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029849)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029849)

Cellular process

Cell signaling (HMDB: HMDB0029849)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029849)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029849)

Nutrient

Nutrient (HMDB: HMDB0029849)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029849)

Emulsifier (HMDB: HMDB0029849)

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	622.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.3 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	0.22	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	80.41 m³·mol⁻¹	ChemAxon
Polarizability	32.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	172.562	31661259
DarkChem	[M-H]-	170.118	31661259
DeepCCS	[M+H]+	175.101	30932474
DeepCCS	[M-H]-	172.706	30932474
DeepCCS	[M-2H]-	206.401	30932474
DeepCCS	[M+Na]+	181.051	30932474
AllCCS	[M+H]+	178.3	32859911
AllCCS	[M+H-H2O]+	175.2	32859911
AllCCS	[M+NH4]+	181.2	32859911
AllCCS	[M+Na]+	182.0	32859911
AllCCS	[M-H]-	175.2	32859911
AllCCS	[M+Na-2H]-	175.6	32859911
AllCCS	[M+HCOO]-	176.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-trans-Carveol glucoside	CC(=C)[C@H]1CC=C(C)[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3189.4	Standard polar	33892256
(+)-trans-Carveol glucoside	CC(=C)[C@H]1CC=C(C)[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	2393.1	Standard non polar	33892256
(+)-trans-Carveol glucoside	CC(=C)[C@H]1CC=C(C)[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	2522.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-trans-Carveol glucoside,1TMS,isomer #1	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C1	2328.0	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,1TMS,isomer #2	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C1	2326.4	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,1TMS,isomer #3	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C1	2322.5	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,1TMS,isomer #4	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C1	2318.5	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,2TMS,isomer #1	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C1	2342.9	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,2TMS,isomer #2	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C1	2363.0	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,2TMS,isomer #3	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C1	2342.2	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,2TMS,isomer #4	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C1	2350.4	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,2TMS,isomer #5	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C1	2357.3	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,2TMS,isomer #6	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1	2349.3	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,3TMS,isomer #1	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C1	2348.0	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,3TMS,isomer #2	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C1	2367.9	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,3TMS,isomer #3	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1	2346.0	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,3TMS,isomer #4	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1	2343.8	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,4TMS,isomer #1	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1	2337.7	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,1TBDMS,isomer #1	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C1	2566.0	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,1TBDMS,isomer #2	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C1	2575.8	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,1TBDMS,isomer #3	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C1	2565.2	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,1TBDMS,isomer #4	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C1	2572.6	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,2TBDMS,isomer #1	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C1	2830.5	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,2TBDMS,isomer #2	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C1	2828.8	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,2TBDMS,isomer #3	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C1	2844.2	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,2TBDMS,isomer #4	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C1	2810.9	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,2TBDMS,isomer #5	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C1	2821.2	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,2TBDMS,isomer #6	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1	2812.4	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,3TBDMS,isomer #1	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C1	3047.5	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,3TBDMS,isomer #2	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C1	3071.0	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,3TBDMS,isomer #3	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1	3049.4	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,3TBDMS,isomer #4	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1	3028.1	Semi standard non polar	33892256
(+)-trans-Carveol glucoside,4TBDMS,isomer #1	C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C1	3255.1	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 - (+)-trans-Carveol glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-059j-9570000000-460b9df9f5a9d63df213	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-trans-Carveol glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-000i-3310190000-478db1c2222144aeaed4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-trans-Carveol glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-trans-Carveol glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-trans-Carveol glucoside 10V, Positive-QTOF	splash10-0uy0-0922000000-58ba12c29777eb545600	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-trans-Carveol glucoside 20V, Positive-QTOF	splash10-0udr-2900000000-f030912ebbe4c776938a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-trans-Carveol glucoside 40V, Positive-QTOF	splash10-0uki-9700000000-b09481e6fdab7c828af7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-trans-Carveol glucoside 10V, Negative-QTOF	splash10-0ik9-1915000000-8a66a6757ce0c7eb807a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-trans-Carveol glucoside 20V, Negative-QTOF	splash10-0udi-0910000000-a65e65a74ec2907e2d5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-trans-Carveol glucoside 40V, Negative-QTOF	splash10-0udi-3900000000-3c06f2488326c0ac4a7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-trans-Carveol glucoside 10V, Positive-QTOF	splash10-03dr-2900000000-bff6396e9cd78645dbc6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-trans-Carveol glucoside 20V, Positive-QTOF	splash10-06ry-8900000000-3638bd8901164ce57265	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-trans-Carveol glucoside 40V, Positive-QTOF	splash10-0006-9400000000-13d6542247ea6c558680	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-trans-Carveol glucoside 10V, Negative-QTOF	splash10-03di-0009000000-e84bfafef0df13b6b1de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-trans-Carveol glucoside 20V, Negative-QTOF	splash10-0uei-1901000000-470e6f9d956fc81765e1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-trans-Carveol glucoside 40V, Negative-QTOF	splash10-000i-5900000000-f0542c29a585ed50efb7	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB001069

KNApSAcK ID

Not Available

Chemspider ID

30776795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101686917

PDB ID

Not Available

ChEBI ID

175042

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1811741

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (+)-trans-Carveol glucoside (HMDB0029849)

MOL for HMDB0029849 ((+)-trans-Carveol glucoside)

3D MOL for HMDB0029849 ((+)-trans-Carveol glucoside)

3D SDF for HMDB0029849 ((+)-trans-Carveol glucoside)

3D-SDF for HMDB0029849 ((+)-trans-Carveol glucoside)

PDB for HMDB0029849 ((+)-trans-Carveol glucoside)

3D PDB for HMDB0029849 ((+)-trans-Carveol glucoside)

SMILES for HMDB0029849 ((+)-trans-Carveol glucoside)

INCHI for HMDB0029849 ((+)-trans-Carveol glucoside)

Structure for HMDB0029849 ((+)-trans-Carveol glucoside)

3D Structure for HMDB0029849 ((+)-trans-Carveol glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra