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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:41 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029325

Secondary Accession Numbers

HMDB29325

Metabolite Identification

Common Name

3,6-Ditigloyloxytropan-7-ol

Description

3,6-Ditigloyloxytropan-7-ol belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Based on a literature review very few articles have been published on 3,6-Ditigloyloxytropan-7-ol.

Structure

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

HMDB0029325
     RDKit          3D
3,6-Ditigloyloxytropan-7-ol
 51 52  0  0  0  0  0  0  0  0999 V2000
    6.0595    2.5789    1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    1.8748    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    1.4947   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464    1.7807   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    0.8117   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451    0.4372   -2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    0.5507   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -0.0998   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -1.4318   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -2.1413   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -2.0012    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -3.0104    0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.6398    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -0.6585    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802    0.1249    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326    0.8395    1.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303    0.1209    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160   -0.7275   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976    0.8750    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849    0.8439    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -0.1903   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    0.7184   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -1.3969   -1.8180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -2.0725   -2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220    2.0126    2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    3.5714    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9770    2.6626    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    1.6807    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986    1.4710   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    1.2653   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087    2.8795   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -0.3563   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -1.3056    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -2.0717   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -3.2097   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -2.0675    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -2.8487    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    0.0505    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4327   -1.1874    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -1.5511   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -0.0722   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359    1.5176    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4059    1.8194    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2699    0.7137    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4309    0.0646    2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    0.2861   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    1.3488   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    1.4263   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -2.5694   -3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -1.3401   -3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -2.8720   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 22  8  1  0
 23 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  0
  9 33  1  0
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 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 18 39  1  0
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 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
M  END

  Mrv0541 02241211192D          

 24 25  0  0  0  0            999 V2000
    0.0963    0.0846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -0.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    0.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001   -0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638   -1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9648   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029325

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C)C(=O)OC1C(O)C2CC(CC1N2C)OC(=O)C(\C)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+

> <INCHI_KEY>
FRQMNJFBOJQRAQ-JMQWPVDRSA-N

> <FORMULA>
C18H27NO5

> <MOLECULAR_WEIGHT>
337.4107

> <EXACT_MASS>
337.188922979

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.047467282859955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.6214428403333345

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.525483597572258

> <JCHEM_PKA_STRONGEST_BASIC>
7.705146347237292

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
90.66839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029325
     RDKit          3D
3,6-Ditigloyloxytropan-7-ol
 51 52  0  0  0  0  0  0  0  0999 V2000
    6.0595    2.5789    1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    1.8748    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    1.4947   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464    1.7807   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    0.8117   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451    0.4372   -2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    0.5507   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -0.0998   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -1.4318   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -2.1413   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -2.0012    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -3.0104    0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.6398    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -0.6585    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802    0.1249    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326    0.8395    1.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303    0.1209    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160   -0.7275   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976    0.8750    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849    0.8439    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -0.1903   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    0.7184   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -1.3969   -1.8180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -2.0725   -2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220    2.0126    2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    3.5714    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9770    2.6626    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    1.6807    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2777    1.2653   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087    2.8795   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -0.3563   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -1.3056    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -2.0717   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -3.2097   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8660    0.0505    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4327   -1.1874    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -1.5511   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -0.0722   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359    1.5176    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4059    1.8194    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2699    0.7137    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4309    0.0646    2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    0.2861   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    1.3488   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    1.4263   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -2.5694   -3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -1.3401   -3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -2.8720   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 22  8  1  0
 23 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  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  N   UNK     0       0.180   0.158   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.724   1.405   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.185   0.931   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.185  -0.610   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.724  -1.082   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.630   1.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.630  -1.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.595   0.158   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.712   0.158   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.432   1.834   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.432  -1.519   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.136   0.158   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.199  -0.558   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.626  -1.136   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.983   0.967   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.840  -0.186   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.839  -2.661   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.268  -0.764   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.199   1.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.626   0.558   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.983   2.661   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.840   1.508   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.839  -0.967   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.268   0.931   0.000  0.00  0.00           C+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5   11                                                  
CONECT    5    1    4    7                                                  
CONECT    6    2    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7   12                                                  
CONECT    9    1                                                            
CONECT   10    3                                                            
CONECT   11    4   13                                                       
CONECT   12    8   19                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13   16   17                                                  
CONECT   15   13                                                            
CONECT   16   14   18                                                       
CONECT   17   14                                                            
CONECT   18   16                                                            
CONECT   19   12   20   21                                                  
CONECT   20   19   22   23                                                  
CONECT   21   19                                                            
CONECT   22   20   24                                                       
CONECT   23   20                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0029325
HETATM    1  C1  UNL     1       6.059   2.579   1.823  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.975   1.875   1.086  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.150   1.495  -0.164  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.446   1.781  -0.823  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.106   0.812  -0.889  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.245   0.437  -2.082  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.912   0.551  -0.275  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.821  -0.100  -0.857  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.623  -1.432  -0.164  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.378  -2.141  -0.688  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.681  -2.001   0.384  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.635  -3.010   0.300  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.231  -0.640   0.111  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.626  -0.658   0.052  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.380   0.125   0.920  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.733   0.839   1.747  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.830   0.121   0.876  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.516  -0.727  -0.103  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.498   0.875   1.713  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.985   0.844   1.638  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.606  -0.190  -1.203  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.575   0.718  -0.933  1.00  0.00           C  
HETATM   23  N1  UNL     1      -0.090  -1.397  -1.818  1.00  0.00           N  
HETATM   24  C18 UNL     1      -1.020  -2.072  -2.651  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.322   2.013   2.745  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.695   3.571   2.104  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.977   2.663   1.230  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.047   1.681   1.586  1.00  0.00           H  
HETATM   29  H5  UNL     1       6.399   1.471  -1.887  1.00  0.00           H  
HETATM   30  H6  UNL     1       7.278   1.265  -0.282  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.609   2.880  -0.765  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.130  -0.356  -1.913  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.565  -1.306   0.955  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.484  -2.072  -0.456  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.579  -3.210  -0.897  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.151  -2.067   1.358  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.313  -2.849   0.996  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.866   0.051   0.903  1.00  0.00           H  
HETATM   39  H15 UNL     1      -6.433  -1.187   0.297  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.830  -1.551  -0.431  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.785  -0.072  -0.980  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.036   1.518   2.453  1.00  0.00           H  
HETATM   43  H19 UNL     1      -7.406   1.819   1.949  1.00  0.00           H  
HETATM   44  H20 UNL     1      -7.270   0.714   0.570  1.00  0.00           H  
HETATM   45  H21 UNL     1      -7.431   0.065   2.277  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.397   0.286  -1.793  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.411   1.349  -0.035  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.684   1.426  -1.806  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.441  -2.569  -3.484  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.686  -1.340  -3.186  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.594  -2.872  -2.173  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   28
CONECT    3    4    5
CONECT    4   29   30   31
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   22   32
CONECT    9   10   33   34
CONECT   10   11   23   35
CONECT   11   12   13   36
CONECT   12   37
CONECT   13   14   21   38
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   19   19
CONECT   18   39   40   41
CONECT   19   20   42
CONECT   20   43   44   45
CONECT   21   22   23   46
CONECT   22   47   48
CONECT   23   24
CONECT   24   49   50   51
END

HMDB0029325
     RDKit          3D
3,6-Ditigloyloxytropan-7-ol
 51 52  0  0  0  0  0  0  0  0999 V2000
    6.0595    2.5789    1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    1.8748    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    1.4947   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464    1.7807   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    0.8117   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451    0.4372   -2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    0.5507   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -0.0998   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -1.4318   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -2.1413   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -2.0012    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -3.0104    0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.6398    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -0.6585    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802    0.1249    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326    0.8395    1.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303    0.1209    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160   -0.7275   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976    0.8750    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849    0.8439    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -0.1903   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    0.7184   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -1.3969   -1.8180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -2.0725   -2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220    2.0126    2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    3.5714    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9770    2.6626    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    1.6807    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986    1.4710   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    1.2653   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087    2.8795   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -0.3563   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -1.3056    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -2.0717   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -3.2097   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -2.0675    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -2.8487    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    0.0505    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4327   -1.1874    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -1.5511   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -0.0722   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359    1.5176    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4059    1.8194    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2699    0.7137    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4309    0.0646    2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    0.2861   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    1.3488   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    1.4263   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -2.5694   -3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -1.3401   -3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -2.8720   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 22  8  1  0
 23 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoic acid	HMDB

Chemical Formula

C₁₈H₂₇NO₅

Average Molecular Weight

337.4107

Monoisotopic Molecular Weight

337.188922979

IUPAC Name

7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate

Traditional Name

7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

7159-86-6

SMILES

C\C=C(/C)C(=O)OC1C(O)C2CC(CC1N2C)OC(=O)C(\C)=C\C

InChI Identifier

InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+

InChI Key

FRQMNJFBOJQRAQ-JMQWPVDRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Tropane alkaloids

Sub Class

Not Available

Direct Parent

Tropane alkaloids

Alternative Parents

Substituents

Tropane alkaloid
Fatty acid ester
Dicarboxylic acid or derivatives
Piperidine
Fatty acyl
N-alkylpyrrolidine
Cyclic alcohol
Pyrrolidine
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029325)
Cytoplasm (HMDB: HMDB0029325)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029325)

Source

Endogenous

Endogenous (HMDB: HMDB0029325)

Plant

Plant (HMDB: HMDB0029325)

Exogenous

Food

Food (HMDB: HMDB0029325)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029325)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	215 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.97 g/L	ALOGPS
logP	2.07	ALOGPS
logP	2.62	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	13.53	ChemAxon
pKa (Strongest Basic)	7.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.67 m³·mol⁻¹	ChemAxon
Polarizability	37.05 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]+	180.509	31661259
DarkChem	[M-H]-	179.19	31661259
DeepCCS	[M+H]+	177.768	30932474
DeepCCS	[M-H]-	175.41	30932474
DeepCCS	[M-2H]-	209.648	30932474
DeepCCS	[M+Na]+	184.876	30932474
AllCCS	[M+H]+	184.4	32859911
AllCCS	[M+H-H2O]+	181.8	32859911
AllCCS	[M+NH4]+	186.7	32859911
AllCCS	[M+Na]+	187.4	32859911
AllCCS	[M-H]-	182.1	32859911
AllCCS	[M+Na-2H]-	182.6	32859911
AllCCS	[M+HCOO]-	183.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,6-Ditigloyloxytropan-7-ol	C\C=C(/C)C(=O)OC1C(O)C2CC(CC1N2C)OC(=O)C(\C)=C\C	3521.5	Standard polar	33892256
3,6-Ditigloyloxytropan-7-ol	C\C=C(/C)C(=O)OC1C(O)C2CC(CC1N2C)OC(=O)C(\C)=C\C	2411.0	Standard non polar	33892256
3,6-Ditigloyloxytropan-7-ol	C\C=C(/C)C(=O)OC1C(O)C2CC(CC1N2C)OC(=O)C(\C)=C\C	2367.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,6-Ditigloyloxytropan-7-ol,1TMS,isomer #1	C/C=C(\C)C(=O)OC1CC2C(OC(=O)/C(C)=C/C)C(O[Si](C)(C)C)C(C1)N2C	2404.9	Semi standard non polar	33892256
3,6-Ditigloyloxytropan-7-ol,1TBDMS,isomer #1	C/C=C(\C)C(=O)OC1CC2C(OC(=O)/C(C)=C/C)C(O[Si](C)(C)C(C)(C)C)C(C1)N2C	2652.9	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 - 3,6-Ditigloyloxytropan-7-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-5951000000-367cc5ff93c8356e5543	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,6-Ditigloyloxytropan-7-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00lr-9472000000-700004c7ae257d82b73b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 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 - 3,6-Ditigloyloxytropan-7-ol 10V, Positive-QTOF	splash10-000i-4169000000-6fbd95182e4e792460b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 20V, Positive-QTOF	splash10-001r-9142000000-a53f9f09ff039d516fdb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 40V, Positive-QTOF	splash10-001i-9300000000-8be0fd6a9ed9413466ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 10V, Negative-QTOF	splash10-000i-1039000000-f4616fc3664e030e202f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 20V, Negative-QTOF	splash10-000i-7298000000-e1088d02494b2d427761	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 40V, Negative-QTOF	splash10-0095-6930000000-e265a30004e567364cd1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 10V, Positive-QTOF	splash10-000i-0195000000-0304096c07b60e270809	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 20V, Positive-QTOF	splash10-000i-0960000000-65fa86ed0a8acebdeb2d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 40V, Positive-QTOF	splash10-0a4i-2910000000-033e4460809d1f757b10	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 10V, Negative-QTOF	splash10-000i-2039000000-8fa4e9f5191166ccefa1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 20V, Negative-QTOF	splash10-000j-4920000000-0318f21e3c8c7c1c3891	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Ditigloyloxytropan-7-ol 40V, Negative-QTOF	splash10-0f6t-9620000000-5c157a010e776a81f5f8	2021-09-24	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

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

FDB000386

KNApSAcK ID

Not Available

Chemspider ID

35032850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12960452

PDB ID

Not Available

ChEBI ID

169768

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3,6-Ditigloyloxytropan-7-ol (HMDB0029325)

MOL for HMDB0029325 (3,6-Ditigloyloxytropan-7-ol)

3D MOL for HMDB0029325 (3,6-Ditigloyloxytropan-7-ol)

3D SDF for HMDB0029325 (3,6-Ditigloyloxytropan-7-ol)

3D-SDF for HMDB0029325 (3,6-Ditigloyloxytropan-7-ol)

PDB for HMDB0029325 (3,6-Ditigloyloxytropan-7-ol)

3D PDB for HMDB0029325 (3,6-Ditigloyloxytropan-7-ol)

SMILES for HMDB0029325 (3,6-Ditigloyloxytropan-7-ol)

INCHI for HMDB0029325 (3,6-Ditigloyloxytropan-7-ol)

Structure for HMDB0029325 (3,6-Ditigloyloxytropan-7-ol)

3D Structure for HMDB0029325 (3,6-Ditigloyloxytropan-7-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra