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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:46:27 UTC

Update Date

2021-09-26 22:50:37 UTC

HMDB ID

HMDB0243522

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate

Description

(+)-Scopolamine, also known as boro scopol or hyoscine, belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Based on a literature review a significant number of articles have been published on (+)-Scopolamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(1s,2s,4r,5s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2s)-3-hydroxy-2-phenylpropanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0243546
     RDKit          3D
(+)-Scopolamine
 43 46  0  0  0  0  0  0  0  0999 V2000
   -5.3852    0.8747   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805    0.6412   -0.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    1.5388    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    1.4369    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    0.0197    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -0.0601   -0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -0.3689   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -0.5907    0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -0.4519   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    0.8154   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    1.8843   -1.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -0.8021   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0074    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157   -0.3175    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068   -1.4742    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -2.2818   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480   -1.9598   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -0.9865   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -0.6531    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -0.4437    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    0.1102    2.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    1.0629    1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271    1.8735   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113    0.6974    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9570    0.0548   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    2.5694    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    1.9584   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    1.9982    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170   -0.2119    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -1.2940   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    0.6746   -2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    0.9327   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    2.7107   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    0.9197    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    0.3341    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8203   -1.7328    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173   -3.1899   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -2.6073   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -1.9935    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   -0.9842   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -1.4400   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -0.8892    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306    1.6183    2.3968 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19  2  1  0
 22 20  1  0
 22  3  1  0
 17 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
M  END

  Mrv1652305221921022D          

 22 25  0  0  0  0            999 V2000
    0.0804    0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    0.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243522

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2CC(CC1C1OC21)OC(=O)C(CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3

> <INCHI_KEY>
STECJAGHUSJQJN-UHFFFAOYSA-N

> <FORMULA>
C17H21NO4

> <MOLECULAR_WEIGHT>
303.3529

> <EXACT_MASS>
303.147058165

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.698402603451644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl 3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.8949522950000002

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739865848086

> <JCHEM_PKA_STRONGEST_BASIC>
6.953523808607151

> <JCHEM_POLAR_SURFACE_AREA>
62.3

> <JCHEM_REFRACTIVITY>
79.72130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl 3-hydroxy-2-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243546
     RDKit          3D
(+)-Scopolamine
 43 46  0  0  0  0  0  0  0  0999 V2000
   -5.3852    0.8747   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805    0.6412   -0.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    1.5388    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    1.4369    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    0.0197    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -0.0601   -0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -0.3689   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -0.5907    0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -0.4519   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    0.8154   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    1.8843   -1.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -0.8021   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0074    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157   -0.3175    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068   -1.4742    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -2.2818   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480   -1.9598   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -0.9865   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -0.6531    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -0.4437    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    0.1102    2.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    1.0629    1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271    1.8735   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113    0.6974    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9570    0.0548   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    2.5694    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    1.9584   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    1.9982    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170   -0.2119    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -1.2940   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    0.6746   -2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    0.9327   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    2.7107   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    0.9197    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    0.3341    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8203   -1.7328    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173   -3.1899   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -2.6073   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -1.9935    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   -0.9842   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -1.4400   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -0.8892    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306    1.6183    2.3968 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19  2  1  0
 22 20  1  0
 22  3  1  0
 17 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       0.150   1.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.282   5.871   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.052   4.537   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.742   5.871   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.282   3.203   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.972   4.537   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.546  -0.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.546   1.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.742   0.536   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.742   3.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.122   0.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.972   1.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.047  -1.194   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.047   2.266   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.251  -0.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.251   1.306   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.432   1.870   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.615   0.536   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -6.282   0.536   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.662   3.203   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.662   0.536   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.585   0.536   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7   11   13                                                       
CONECT    8   11   14                                                       
CONECT    9   12   19                                                       
CONECT   10    5    6   12                                                  
CONECT   11    7    8   21                                                  
CONECT   12    9   10   17                                                  
CONECT   13    7   15   18                                                  
CONECT   14    8   16   18                                                  
CONECT   15   13   16   22                                                  
CONECT   16   14   15   22                                                  
CONECT   17   12   20   21                                                  
CONECT   18    1   13   14                                                  
CONECT   19    9                                                            
CONECT   20   17                                                            
CONECT   21   11   17                                                       
CONECT   22   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0243546
HETATM    1  C1  UNL     1      -5.385   0.875  -0.136  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.981   0.641  -0.431  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.211   1.539   0.418  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.739   1.437   0.160  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.225   0.020   0.173  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.122  -0.060  -0.721  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.159  -0.369  -0.321  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.356  -0.591   0.899  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.309  -0.452  -1.254  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.464   0.815  -2.057  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.671   1.884  -1.219  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.545  -0.802  -0.521  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.061   0.007   0.482  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.216  -0.317   1.166  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.907  -1.474   0.873  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.399  -2.282  -0.123  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.248  -1.960  -0.806  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.251  -0.986  -0.248  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.646  -0.653   0.183  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.794  -0.444   1.650  1.00  0.00           C  
HETATM   21  O4  UNL     1      -2.789   0.110   2.410  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.579   1.063   1.795  1.00  0.00           C  
HETATM   23  H1  UNL     1      -5.727   1.873  -0.424  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.511   0.697   0.950  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.957   0.055  -0.653  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.531   2.569   0.216  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.485   1.958  -0.781  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.219   1.998   0.970  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.817  -0.212   1.186  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.099  -1.294  -1.978  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.341   0.675  -2.720  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.579   0.933  -2.702  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.370   2.711  -1.671  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.525   0.920   0.722  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.606   0.334   1.954  1.00  0.00           H  
HETATM   36  H14 UNL     1       6.820  -1.733   1.413  1.00  0.00           H  
HETATM   37  H15 UNL     1       5.917  -3.190  -0.373  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.851  -2.607  -1.596  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.922  -1.994   0.046  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.257  -0.984  -1.378  1.00  0.00           H  
HETATM   41  H19 UNL     1      -4.318  -1.440  -0.165  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.645  -0.889   2.213  1.00  0.00           H  
HETATM   43  H21 UNL     1      -4.331   1.618   2.397  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   19
CONECT    3    4   22   26
CONECT    4    5   27   28
CONECT    5    6   18   29
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   12   30
CONECT   10   11   31   32
CONECT   11   33
CONECT   12   13   13   17
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   36
CONECT   16   17   17   37
CONECT   17   38
CONECT   18   19   39   40
CONECT   19   20   41
CONECT   20   21   22   42
CONECT   21   22
CONECT   22   43
END

HMDB0243546
     RDKit          3D
(+)-Scopolamine
 43 46  0  0  0  0  0  0  0  0999 V2000
   -5.3852    0.8747   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805    0.6412   -0.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    1.5388    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    1.4369    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    0.0197    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -0.0601   -0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -0.3689   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -0.5907    0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -0.4519   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    0.8154   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    1.8843   -1.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -0.8021   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0074    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157   -0.3175    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068   -1.4742    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -2.2818   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480   -1.9598   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -0.9865   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -0.6531    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -0.4437    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    0.1102    2.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    1.0629    1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271    1.8735   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113    0.6974    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9570    0.0548   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    2.5694    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    1.9584   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    1.9982    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170   -0.2119    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -1.2940   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    0.6746   -2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    0.9327   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    2.7107   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    0.9197    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    0.3341    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8203   -1.7328    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173   -3.1899   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -2.6073   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -1.9935    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   -0.9842   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -1.4400   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -0.8892    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306    1.6183    2.3968 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19  2  1  0
 22 20  1  0
 22  3  1  0
 17 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Boro scopol	HMDB
BoroScopol	HMDB
Scoburen	HMDB
Winzer brand OF scopolamine borate	HMDB
Bull brand OF scopolamine hydrobromide	HMDB
Hamilton brand OF scopolamine hydrobromide	HMDB
Hope brand OF scopolamine	HMDB
Hydrobromide, scopolamine	HMDB
Hyoscine	HMDB
Novartis brand OF scopolamine	HMDB
Novartis consumer health brand OF scopolamine	HMDB
Scopolamine cooper	HMDB
Cooper brand OF scopolamine hydrobromide	HMDB
Inibisa brand OF scopolamine hydrobromide	HMDB
Kwells	HMDB
Renaudin brand OF scopolamine hydrobromide	HMDB
Scopoderm TTS	HMDB
Scopolamine hydrobromide	HMDB
Travacalm ho	HMDB
Vorigeno	HMDB
Alcon brand OF scopolamine hydrobromide	HMDB
Boro-scopol	HMDB
Isopto hyoscine	HMDB
Roche brand OF scopolamine hydrobromide	HMDB
Scopace	HMDB
Transderm scop	HMDB
Transderm V	HMDB
Transderm-V	HMDB
[(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoic acid	Generator

Chemical Formula

C₁₇H₂₁NO₄

Average Molecular Weight

303.3529

Monoisotopic Molecular Weight

303.147058165

IUPAC Name

9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl 3-hydroxy-2-phenylpropanoate

Traditional Name

9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl 3-hydroxy-2-phenylpropanoate

CAS Registry Number

Not Available

SMILES

CN1C2CC(CC1C1OC21)OC(=O)C(CO)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3

InChI Key

STECJAGHUSJQJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Monocyclic benzene moiety
Morpholine
Oxazinane
Piperidine
N-alkylpyrrolidine
Benzenoid
Pyrrolidine
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Primary alcohol
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Amine
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (SCOPOLAMINE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Tissue

Connective tissue

Adipose tissue (HMDB: HMDB0243546)

Cell

Nerve cell (HMDB: HMDB0243546)
Neuron (HMDB: HMDB0243546)

Stratum Corneum (HMDB: HMDB0243546)

Organ

Brain (HMDB: HMDB0243546)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Antidepressant (HMDB: HMDB0243546)
Antimuscarinic (HMDB: HMDB0243546)
Anaesthesia adjuvant (HMDB: HMDB0243546)
Adjuvant (HMDB: HMDB0243546)

Antiemetic (HMDB: HMDB0243546)
Mydriatic agent (HMDB: HMDB0243546)

Pharmaceutical industry

Antispasmodic drug (HMDB: HMDB0243546)

Biological role

Metabolite (HMDB: HMDB0243546)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.4	ALOGPS
logP	0.89	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	15.15	ChemAxon
pKa (Strongest Basic)	6.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.72 m³·mol⁻¹	ChemAxon
Polarizability	31.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	199.526	30932474
DeepCCS	[M+Na]+	175.091	30932474
AllCCS	[M+H]+	174.7	32859911
AllCCS	[M+H-H2O]+	171.6	32859911
AllCCS	[M+NH4]+	177.5	32859911
AllCCS	[M+Na]+	178.3	32859911
AllCCS	[M-H]-	172.4	32859911
AllCCS	[M+Na-2H]-	172.1	32859911
AllCCS	[M+HCOO]-	171.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate,1TMS,isomer #1	CN1C2CC(OC(=O)C(CO[Si](C)(C)C)C3=CC=CC=C3)CC1C1OC12	2397.9	Semi standard non polar	33892256
[(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate,1TMS,isomer #1	CN1C2CC(OC(=O)C(CO[Si](C)(C)C)C3=CC=CC=C3)CC1C1OC12	2424.0	Standard non polar	33892256
[(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate,1TMS,isomer #1	CN1C2CC(OC(=O)C(CO[Si](C)(C)C)C3=CC=CC=C3)CC1C1OC12	3146.0	Standard polar	33892256
[(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate,1TBDMS,isomer #1	CN1C2CC(OC(=O)C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)CC1C1OC12	2608.8	Semi standard non polar	33892256
[(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate,1TBDMS,isomer #1	CN1C2CC(OC(=O)C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)CC1C1OC12	2655.0	Standard non polar	33892256
[(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate,1TBDMS,isomer #1	CN1C2CC(OC(=O)C(CO[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)CC1C1OC12	3267.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - [(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate GC-MS (1 TMS)	splash10-0f7c-7900000000-28f924e821203772c1ad	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4910000000-24c90e50ab88ad57e82c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate 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 - [(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0zg0-0906000000-b30eea7d665eb91b4a23	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0079-3900000000-28a80461ae247a438c75	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0udi-9800000000-af7100d0d1c7bc27c474	2012-07-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate 10V, Positive-QTOF	splash10-0udi-0019000000-cc4ab81a673ee149c93e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate 20V, Positive-QTOF	splash10-0udi-0429000000-48f2a2d6a6bb3fbcd837	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate 40V, Positive-QTOF	splash10-0006-6910000000-719e539fec930d736ea5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate 10V, Negative-QTOF	splash10-0f6t-0904000000-0366209ad3f767f88736	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate 20V, Negative-QTOF	splash10-0f79-1900000000-bd791764fd2502fdc39d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate 40V, Negative-QTOF	splash10-0gb9-2910000000-c7c4ffc22c1425ab3dbd	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB023199

KNApSAcK ID

Not Available

Chemspider ID

4997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hyoscine

METLIN ID

Not Available

PubChem Compound

5184

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for [(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate (HMDB0243522)

MOL for HMDB0243522 ([(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate)

3D MOL for HMDB0243522 ([(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate)

3D SDF for HMDB0243522 ([(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate)

3D-SDF for HMDB0243522 ([(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate)

PDB for HMDB0243522 ([(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate)

3D PDB for HMDB0243522 ([(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate)

SMILES for HMDB0243522 ([(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate)

INCHI for HMDB0243522 ([(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate)

Structure for HMDB0243522 ([(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate)

3D Structure for HMDB0243522 ([(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra