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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:22 UTC

Update Date

2022-03-07 02:53:34 UTC

HMDB ID

HMDB0033032

Secondary Accession Numbers

HMDB33032

Metabolite Identification

Common Name

Thalicpureine

Description

Thalicpureine belongs to the class of organic compounds known as 6,6a-secoaporphines. These are alkaloids with a structure that contains an aminoethylphenanthrene moiety. Thalicpureine has been detected, but not quantified in, beverages and fruits. This could make thalicpureine a potential biomarker for the consumption of these foods. Thalicpureine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Thalicpureine.

Structure

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


  Mrv0541 02241217502D          

 28 30  0  0  0  0            999 V2000
   -1.4298   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    2.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    2.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    2.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -2.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0033032
     RDKit          3D
Thalicpureine
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8243    3.0346    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210    1.9831    0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    1.3803   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.6262    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -0.0278    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -1.2153   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -1.7050   -0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -2.1706   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -1.8107   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -2.9813   -1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669   -4.2642   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -1.3139   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -2.0541   -1.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -1.8790   -2.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -0.1712    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    0.4607    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    1.6225    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197    2.1580    1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    1.5211    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    2.0346    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588    1.4071    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215    1.8796    1.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    3.0752    2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    0.2455    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137   -0.4023   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637   -1.5945   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -0.2972   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    0.3418    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    2.7081    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    3.7378    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711    3.6379    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    1.2457    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    0.6936   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    2.2017   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -0.1881    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    1.2126    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -2.6092   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050   -3.0104   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018   -1.3761   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -4.2236    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -4.7640   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014   -4.9040   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -0.8354   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -2.5286   -3.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029   -2.3290   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    2.1782    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377    3.0664    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406    2.9524    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569    3.1878    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    3.9807    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475    3.0917    2.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788   -2.0308   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -1.4421   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163   -2.3297   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -1.2068   -0.5335 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  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 16  5  1  0
 28 19  1  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
M  END


  Mrv0541 02241217502D          

 28 30  0  0  0  0            999 V2000
   -1.4298   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    2.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    2.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    2.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -2.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033032

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCCC1=C(OC)C(OC)=C(OC)C2=C1C=CC1=C2C=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO5/c1-23-10-9-15-14-8-7-13-11-17(24-2)18(25-3)12-16(13)19(14)21(27-5)22(28-6)20(15)26-4/h7-8,11-12,23H,9-10H2,1-6H3

> <INCHI_KEY>
VMIFHEUVQQHIOK-UHFFFAOYSA-N

> <FORMULA>
C22H27NO5

> <MOLECULAR_WEIGHT>
385.4535

> <EXACT_MASS>
385.188922979

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.1417702629702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethyl]amine

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.010853035666665

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.019455153201163

> <JCHEM_POLAR_SURFACE_AREA>
58.18000000000001

> <JCHEM_REFRACTIVITY>
109.27739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl[2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethyl]amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033032
     RDKit          3D
Thalicpureine
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8243    3.0346    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210    1.9831    0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    1.3803   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.6262    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -0.0278    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -1.2153   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -1.7050   -0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -2.1706   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -1.8107   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -2.9813   -1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669   -4.2642   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -1.3139   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -2.0541   -1.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -1.8790   -2.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -0.1712    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    0.4607    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    1.6225    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197    2.1580    1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    1.5211    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    2.0346    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588    1.4071    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215    1.8796    1.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    3.0752    2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    0.2455    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137   -0.4023   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637   -1.5945   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -0.2972   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    0.3418    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    2.7081    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    3.7378    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711    3.6379    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    1.2457    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    0.6936   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    2.2017   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -0.1881    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    1.2126    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -2.6092   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050   -3.0104   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018   -1.3761   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -4.2236    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -4.7640   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014   -4.9040   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -0.8354   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -2.5286   -3.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029   -2.3290   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    2.1782    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377    3.0664    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406    2.9524    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569    3.1878    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    3.9807    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475    3.0917    2.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788   -2.0308   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -1.4421   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163   -2.3297   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -1.2068   -0.5335 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  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 16  5  1  0
 28 19  1  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  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      -2.669  -1.532   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.669  -3.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.333  -3.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.001  -3.077   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001  -1.532   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.333  -0.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.332  -0.762   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.332   0.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.001   1.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.333   0.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.001   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.333   3.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.666   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.666   1.542   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.337   3.849   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.674   3.080   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.010   3.849   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.347   3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.333   5.394   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.006   6.167   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.005   3.852   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.003   0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.344   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.342   1.542   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.008  -3.849   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.347  -3.077   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.333  -5.394   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.671  -6.167   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    5   10                                                  
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    6    9   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   21                                                  
CONECT   14   10   13   22                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   12   20                                                       
CONECT   20   19                                                            
CONECT   21   13   23                                                       
CONECT   22   14   24                                                       
CONECT   23   21                                                            
CONECT   24   22                                                            
CONECT   25    2   26                                                       
CONECT   26   25                                                            
CONECT   27    3   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0033032
HETATM    1  C1  UNL     1       4.824   3.035   0.978  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.121   1.983   0.046  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.921   1.380  -0.464  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.257   0.626   0.684  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.003  -0.028   0.233  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.137  -1.215  -0.512  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.324  -1.705  -0.773  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.473  -2.171  -1.037  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.975  -1.811  -0.937  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.064  -2.981  -1.674  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.067  -4.264  -1.078  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.310  -1.314  -0.675  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.353  -2.054  -1.204  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.696  -1.879  -2.606  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.430  -0.171   0.051  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.750   0.461   0.495  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.603   1.622   1.224  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.620   2.158   1.522  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.760   1.521   1.086  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.002   2.035   1.426  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.159   1.407   1.053  1.00  0.00           C  
HETATM   22  O4  UNL     1      -5.422   1.880   1.367  1.00  0.00           O  
HETATM   23  C18 UNL     1      -5.519   3.075   2.114  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.060   0.245   0.328  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.214  -0.402  -0.054  1.00  0.00           O  
HETATM   26  C20 UNL     1      -5.164  -1.594  -0.795  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.846  -0.297  -0.031  1.00  0.00           C  
HETATM   28  C22 UNL     1      -1.676   0.342   0.343  1.00  0.00           C  
HETATM   29  H1  UNL     1       4.548   2.708   1.981  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.043   3.738   0.625  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.771   3.638   1.078  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.659   1.246   0.584  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.119   0.694  -1.288  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.271   2.202  -0.828  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.017  -0.188   0.928  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.192   1.213   1.587  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.547  -2.609  -2.088  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.805  -3.010  -0.323  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.302  -1.376  -0.968  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.258  -4.224   0.011  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.066  -4.764  -1.184  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.801  -4.904  -1.609  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.685  -0.835  -2.908  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.006  -2.529  -3.190  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.703  -2.329  -2.701  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.476   2.178   1.599  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.738   3.066   2.091  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.041   2.952   2.000  1.00  0.00           H  
HETATM   49  H21 UNL     1      -6.557   3.188   2.545  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.307   3.981   1.516  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.848   3.092   2.996  1.00  0.00           H  
HETATM   52  H24 UNL     1      -6.179  -2.031  -0.953  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.721  -1.442  -1.809  1.00  0.00           H  
HETATM   54  H26 UNL     1      -4.516  -2.330  -0.276  1.00  0.00           H  
HETATM   55  H27 UNL     1      -2.865  -1.207  -0.534  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    6   16
CONECT    6    7    9
CONECT    7    8
CONECT    8   37   38   39
CONECT    9   10   12   12
CONECT   10   11
CONECT   11   40   41   42
CONECT   12   13   15
CONECT   13   14
CONECT   14   43   44   45
CONECT   15   16   16   28
CONECT   16   17
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   20   28
CONECT   20   21   48
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   49   50   51
CONECT   24   25   27
CONECT   25   26
CONECT   26   52   53   54
CONECT   27   28   28   55
END

HMDB0033032
     RDKit          3D
Thalicpureine
 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8243    3.0346    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210    1.9831    0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    1.3803   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.6262    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -0.0278    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -1.2153   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -1.7050   -0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -2.1706   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -1.8107   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -2.9813   -1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669   -4.2642   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -1.3139   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -2.0541   -1.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -1.8790   -2.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -0.1712    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    0.4607    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    1.6225    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197    2.1580    1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    1.5211    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    2.0346    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588    1.4071    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215    1.8796    1.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    3.0752    2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    0.2455    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137   -0.4023   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637   -1.5945   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -0.2972   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    0.3418    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    2.7081    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    3.7378    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711    3.6379    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    1.2457    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    0.6936   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    2.2017   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -0.1881    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    1.2126    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -2.6092   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050   -3.0104   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018   -1.3761   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -4.2236    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -4.7640   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014   -4.9040   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -0.8354   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -2.5286   -3.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029   -2.3290   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    2.1782    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377    3.0664    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406    2.9524    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569    3.1878    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    3.9807    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475    3.0917    2.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788   -2.0308   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -1.4421   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163   -2.3297   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -1.2068   -0.5335 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  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 16  5  1  0
 28 19  1  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl[2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethyl]amine	ChEBI
2,3,4,6,7-Pentamethoxy-1-(2-methylaminoethyl)phenanthrene	HMDB
2,3,4,6,7-Pentamethoxy-N-methyl-1-phenanthrenemethanamine, 9ci	HMDB

Chemical Formula

C₂₂H₂₇NO₅

Average Molecular Weight

385.4535

Monoisotopic Molecular Weight

385.188922979

IUPAC Name

methyl[2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethyl]amine

Traditional Name

methyl[2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethyl]amine

CAS Registry Number

218900-91-5

SMILES

CNCCC1=C(OC)C(OC)=C(OC)C2=C1C=CC1=C2C=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C22H27NO5/c1-23-10-9-15-14-8-7-13-11-17(24-2)18(25-3)12-16(13)19(14)21(27-5)22(28-6)20(15)26-4/h7-8,11-12,23H,9-10H2,1-6H3

InChI Key

VMIFHEUVQQHIOK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6,6a-secoaporphines. These are alkaloids with a structure that contains an aminoethylphenanthrene moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

6,6a-secoaporphines

Sub Class

Not Available

Direct Parent

6,6a-secoaporphines

Alternative Parents

Substituents

6,6a-secoaporphine
Phenanthrene
Naphthalene
Phenethylamine
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Ether
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033032)

Cellular substructure

Membrane (HMDB: HMDB0033032)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033032)

Source

Exogenous

Food

Food (HMDB: HMDB0033032)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0033032)

Not Available

Nutrient (HMDB: HMDB0033032)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	196 - 197 °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	0.0051 g/L	ALOGPS
logP	3.58	ALOGPS
logP	3.01	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	10.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.18 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	109.28 m³·mol⁻¹	ChemAxon
Polarizability	43.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.654	31661259
DarkChem	[M-H]-	192.665	31661259
DeepCCS	[M+H]+	194.594	30932474
DeepCCS	[M-H]-	192.114	30932474
DeepCCS	[M-2H]-	226.527	30932474
DeepCCS	[M+Na]+	201.918	30932474
AllCCS	[M+H]+	192.8	32859911
AllCCS	[M+H-H2O]+	190.0	32859911
AllCCS	[M+NH4]+	195.4	32859911
AllCCS	[M+Na]+	196.1	32859911
AllCCS	[M-H]-	200.7	32859911
AllCCS	[M+Na-2H]-	201.0	32859911
AllCCS	[M+HCOO]-	201.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thalicpureine	CNCCC1=C(OC)C(OC)=C(OC)C2=C1C=CC1=C2C=C(OC)C(OC)=C1	4129.5	Standard polar	33892256
Thalicpureine	CNCCC1=C(OC)C(OC)=C(OC)C2=C1C=CC1=C2C=C(OC)C(OC)=C1	2971.2	Standard non polar	33892256
Thalicpureine	CNCCC1=C(OC)C(OC)=C(OC)C2=C1C=CC1=C2C=C(OC)C(OC)=C1	3140.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Thalicpureine,1TMS,isomer #1	COC1=CC2=CC=C3C(CCN(C)[Si](C)(C)C)=C(OC)C(OC)=C(OC)C3=C2C=C1OC	3064.1	Semi standard non polar	33892256
Thalicpureine,1TMS,isomer #1	COC1=CC2=CC=C3C(CCN(C)[Si](C)(C)C)=C(OC)C(OC)=C(OC)C3=C2C=C1OC	3216.9	Standard non polar	33892256
Thalicpureine,1TBDMS,isomer #1	COC1=CC2=CC=C3C(CCN(C)[Si](C)(C)C(C)(C)C)=C(OC)C(OC)=C(OC)C3=C2C=C1OC	3252.0	Semi standard non polar	33892256
Thalicpureine,1TBDMS,isomer #1	COC1=CC2=CC=C3C(CCN(C)[Si](C)(C)C(C)(C)C)=C(OC)C(OC)=C(OC)C3=C2C=C1OC	3398.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Thalicpureine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9007000000-d9c5df17b512fe18037d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thalicpureine 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 - Thalicpureine 10V, Positive-QTOF	splash10-000i-0009000000-87103a8f5035e8450ed6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thalicpureine 20V, Positive-QTOF	splash10-0a4r-1009000000-9b6e7119db6a85dd724b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thalicpureine 40V, Positive-QTOF	splash10-014i-2097000000-9e72a9ae19b846bc04a2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thalicpureine 10V, Negative-QTOF	splash10-001i-0009000000-b1742f327eed3d40174c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thalicpureine 20V, Negative-QTOF	splash10-00lr-0009000000-9b4ad1971cb7d64a9b6a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thalicpureine 40V, Negative-QTOF	splash10-001u-0092000000-572e8d986fda9ff8e683	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thalicpureine 10V, Negative-QTOF	splash10-001i-0009000000-583d928efffb1e6fd5fb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thalicpureine 20V, Negative-QTOF	splash10-0ff9-0009000000-aa7154bf5407ad463723	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thalicpureine 40V, Negative-QTOF	splash10-000i-0049000000-6a0ba99249fa2fb1eb41	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thalicpureine 10V, Positive-QTOF	splash10-0a4r-0009000000-95ecce977dd133a2cb82	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thalicpureine 20V, Positive-QTOF	splash10-0a4i-0009000000-e8238f32fa08656af6bc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thalicpureine 40V, Positive-QTOF	splash10-03fr-0049000000-0c08ab14a9d198cb91c2	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB011024

KNApSAcK ID

C00050253

Chemspider ID

8605618

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10430190

PDB ID

Not Available

ChEBI ID

143869

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 Thalicpureine (HMDB0033032)

MOL for HMDB0033032 (Thalicpureine)

3D MOL for HMDB0033032 (Thalicpureine)

3D SDF for HMDB0033032 (Thalicpureine)

3D-SDF for HMDB0033032 (Thalicpureine)

PDB for HMDB0033032 (Thalicpureine)

3D PDB for HMDB0033032 (Thalicpureine)

SMILES for HMDB0033032 (Thalicpureine)

INCHI for HMDB0033032 (Thalicpureine)

Structure for HMDB0033032 (Thalicpureine)

3D Structure for HMDB0033032 (Thalicpureine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra