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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:29 UTC

Update Date

2021-09-14 14:57:10 UTC

HMDB ID

HMDB0030213

Secondary Accession Numbers

HMDB30213

Metabolite Identification

Common Name

(S)-Laudanosine

Description

(S)-Laudanosine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached (S)-Laudanosine has been detected, but not quantified in, opium poppies (Papaver somniferum). This could make (S)-laudanosine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Laudanosine.

Structure

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


  Mrv0541 05061305052D          

 26 28  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  2  0  0  0  0
 22  1  1  0  0  0  0
 22  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  0  0  0  0
 24 19  1  0  0  0  0
 25  4  1  0  0  0  0
 25 20  1  0  0  0  0
 26  5  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0030213
     RDKit          3D
(S)-Laudanosine
 53 55  0  0  0  0  0  0  0  0999 V2000
    2.6940    3.8053    4.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    3.0783    4.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    2.3878    3.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    2.3612    2.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    1.6702    1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    0.9571    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926    0.3775    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -0.9773   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -1.1390   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -1.2330   -1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -1.2425   -3.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -1.3284   -3.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -1.4887   -2.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -1.1506   -4.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -1.1561   -5.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -1.0737   -6.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -1.0624   -4.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.0595   -2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -1.0027   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -1.9691   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -1.2941   -0.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -1.4478    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654    0.9951    2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    1.6801    3.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    1.7241    4.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    1.0598    4.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    3.4750    4.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    3.8527    5.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    4.8676    4.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    2.9185    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    1.6551    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    0.2495    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    1.1230   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -1.7375    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   -1.3005   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -2.4720   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445   -0.6657   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540   -1.4341   -2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -0.4112   -7.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -0.5476   -6.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -2.0248   -7.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -0.9936   -5.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -1.3695   -3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    0.0094   -2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -2.2199   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -2.8732   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -0.6480    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.6643    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065   -2.3636    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.4404    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    1.0722    4.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    1.5788    5.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    0.0112    5.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 21  8  1  0
 18  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
M  END


  Mrv0541 05061305052D          

 26 28  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  2  0  0  0  0
 22  1  1  0  0  0  0
 22  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  0  0  0  0
 24 19  1  0  0  0  0
 25  4  1  0  0  0  0
 25 20  1  0  0  0  0
 26  5  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030213

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3

> <INCHI_KEY>
KGPAYJZAMGEDIQ-UHFFFAOYSA-N

> <FORMULA>
C21H27NO4

> <MOLECULAR_WEIGHT>
357.4434

> <EXACT_MASS>
357.194008357

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89794902816017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.3967474190000004

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.280897546464482

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
102.80089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
laudanosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030213
     RDKit          3D
(S)-Laudanosine
 53 55  0  0  0  0  0  0  0  0999 V2000
    2.6940    3.8053    4.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    3.0783    4.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    2.3878    3.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    2.3612    2.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    1.6702    1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    0.9571    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926    0.3775    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -0.9773   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -1.1390   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -1.2330   -1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -1.2425   -3.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -1.3284   -3.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -1.4887   -2.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -1.1506   -4.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -1.1561   -5.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -1.0737   -6.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -1.0624   -4.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.0595   -2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -1.0027   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -1.9691   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -1.2941   -0.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -1.4478    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654    0.9951    2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    1.6801    3.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    1.7241    4.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    1.0598    4.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    3.4750    4.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    3.8527    5.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    4.8676    4.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    2.9185    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    1.6551    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    0.2495    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    1.1230   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -1.7375    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   -1.3005   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -2.4720   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445   -0.6657   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540   -1.4341   -2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -0.4112   -7.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -0.5476   -6.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -2.0248   -7.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -0.9936   -5.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -1.3695   -3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    0.0094   -2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -2.2199   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -2.8732   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -0.6480    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.6643    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065   -2.3636    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.4404    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    1.0722    4.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    1.5788    5.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    0.0112    5.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 21  8  1  0
 18  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    7   14                                                       
CONECT    7    6   18                                                       
CONECT    8    9   15                                                       
CONECT    9    8   22                                                       
CONECT   10   14   17                                                       
CONECT   11   14   19                                                       
CONECT   12   15   20                                                       
CONECT   13   16   21                                                       
CONECT   14    6   10   11                                                  
CONECT   15    8   12   16                                                  
CONECT   16   13   15   17                                                  
CONECT   17   10   16   22                                                  
CONECT   18    7   19   23                                                  
CONECT   19   11   18   24                                                  
CONECT   20   12   21   25                                                  
CONECT   21   13   20   26                                                  
CONECT   22    1    9   17                                                  
CONECT   23    2   18                                                       
CONECT   24    3   19                                                       
CONECT   25    4   20                                                       
CONECT   26    5   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0030213
HETATM    1  C1  UNL     1       2.694   3.805   4.906  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.497   3.078   4.756  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.126   2.388   3.609  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.884   2.361   2.465  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.474   1.670   1.361  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.275   0.957   1.319  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.093   0.378   0.043  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.378  -0.977  -0.388  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.223  -1.139  -1.786  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.598  -1.233  -1.940  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.222  -1.243  -3.182  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.540  -1.328  -3.386  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.530  -1.489  -2.353  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.353  -1.151  -4.308  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.985  -1.156  -5.531  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.415  -1.074  -6.791  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.004  -1.062  -4.181  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.549  -1.059  -2.897  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.040  -1.003  -2.747  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.268  -1.969  -1.566  1.00  0.00           C  
HETATM   21  N1  UNL     1       1.702  -1.294  -0.422  1.00  0.00           N  
HETATM   22  C18 UNL     1       2.467  -1.448   0.758  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.465   0.995   2.476  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.095   1.680   3.626  1.00  0.00           C  
HETATM   25  O4  UNL     1      -0.827   1.724   4.778  1.00  0.00           O  
HETATM   26  C21 UNL     1      -2.053   1.060   4.987  1.00  0.00           C  
HETATM   27  H1  UNL     1       3.517   3.475   4.267  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.041   3.853   5.939  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.451   4.868   4.582  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.830   2.919   2.474  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.077   1.655   0.472  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.236   0.249   0.097  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.046   1.123  -0.804  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.187  -1.737   0.209  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.172  -1.300  -1.023  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.370  -2.472  -1.850  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.345  -0.666  -1.642  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.554  -1.434  -2.725  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.076  -0.411  -7.419  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.428  -0.548  -6.740  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.298  -2.025  -7.320  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.663  -0.994  -5.051  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.488  -1.369  -3.674  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.372   0.009  -2.462  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.321  -2.220  -1.426  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.668  -2.873  -1.801  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.130  -0.648   1.044  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.788  -1.664   1.608  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.107  -2.364   0.646  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.406   0.440   2.501  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.702   1.072   4.067  1.00  0.00           H  
HETATM   52  H26 UNL     1      -2.645   1.579   5.772  1.00  0.00           H  
HETATM   53  H27 UNL     1      -1.939   0.011   5.298  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   23
CONECT    7    8   32   33
CONECT    8    9   21   34
CONECT    9   10   10   18
CONECT   10   11   35
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   36   37   38
CONECT   14   15   17
CONECT   15   16
CONECT   16   39   40   41
CONECT   17   18   18   42
CONECT   18   19
CONECT   19   20   43   44
CONECT   20   21   45   46
CONECT   21   22
CONECT   22   47   48   49
CONECT   23   24   24   50
CONECT   24   25
CONECT   25   26
CONECT   26   51   52   53
END

HMDB0030213
     RDKit          3D
(S)-Laudanosine
 53 55  0  0  0  0  0  0  0  0999 V2000
    2.6940    3.8053    4.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    3.0783    4.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    2.3878    3.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    2.3612    2.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    1.6702    1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    0.9571    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926    0.3775    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -0.9773   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -1.1390   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -1.2330   -1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -1.2425   -3.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -1.3284   -3.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -1.4887   -2.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -1.1506   -4.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -1.1561   -5.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -1.0737   -6.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -1.0624   -4.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.0595   -2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -1.0027   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -1.9691   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -1.2941   -0.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -1.4478    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654    0.9951    2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    1.6801    3.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    1.7241    4.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    1.0598    4.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    3.4750    4.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    3.8527    5.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    4.8676    4.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    2.9185    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    1.6551    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    0.2495    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    1.1230   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -1.7375    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   -1.3005   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -2.4720   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445   -0.6657   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540   -1.4341   -2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -0.4112   -7.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -0.5476   -6.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -2.0248   -7.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -0.9936   -5.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -1.3695   -3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    0.0094   -2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -2.2199   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -2.8732   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -0.6480    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.6643    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065   -2.3636    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.4404    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    1.0722    4.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    1.5788    5.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    0.0112    5.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 21  8  1  0
 18  9  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Laudanosine	HMDB

Chemical Formula

C₂₁H₂₇NO₄

Average Molecular Weight

357.4434

Monoisotopic Molecular Weight

357.194008357

IUPAC Name

1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

Traditional Name

laudanosine

CAS Registry Number

2688-77-9

SMILES

COC1=C(OC)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1

InChI Identifier

InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3

InChI Key

KGPAYJZAMGEDIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
O-dimethoxybenzene
Dimethoxybenzene
Tetrahydroisoquinoline
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030213)

Biofluid or Excreta

Blood (HMDB: HMDB0030213)
Urine (HMDB: HMDB0030213)

Organ

Liver (HMDB: HMDB0030213)
Kidney (HMDB: HMDB0030213)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0030213)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030213)

Cellular substructure

Membrane (HMDB: HMDB0030213)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030213)

Source

Endogenous

Endogenous (HMDB: HMDB0030213)

Plant

Plant (HMDB: HMDB0030213)

Exogenous

Food

Food (HMDB: HMDB0030213)

Herb and spice

Spice

Opium poppy (FooDB: FOOD00438)

Process

Not Available

Role

Biological role

Drug metabolite (HMDB: HMDB0030213)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	89 °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	0.021 g/L	ALOGPS
logP	2.96	ALOGPS
logP	3.4	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	8.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.16 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	102.8 m³·mol⁻¹	ChemAxon
Polarizability	39.9 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]+	186.386	31661259
DarkChem	[M-H]-	187.14	31661259
DeepCCS	[M-2H]-	222.042	30932474
DeepCCS	[M+Na]+	197.935	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.2	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.9	32859911
AllCCS	[M-H]-	194.6	32859911
AllCCS	[M+Na-2H]-	194.8	32859911
AllCCS	[M+HCOO]-	195.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Laudanosine	COC1=C(OC)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1	3872.9	Standard polar	33892256
(S)-Laudanosine	COC1=C(OC)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1	2777.4	Standard non polar	33892256
(S)-Laudanosine	COC1=C(OC)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1	2719.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Laudanosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-1982000000-a920617d9b30096ccfde	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Laudanosine 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 - (S)-Laudanosine LC-ESI-qTof , Positive-QTOF	splash10-0pb9-0940000000-bca90c6da56ca295f444	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0019000000-13cd7882f0de25fc26b2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0079000000-7c4d9c2e5dbc7053b062	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0394000000-234e708f1e5acd6c3706	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine LC-ESI-ITFT , positive-QTOF	splash10-0a4i-0091000000-6185920bf0c3b37b6b9a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine LC-ESI-ITFT , positive-QTOF	splash10-0a4i-0091000000-21c0ac76154ee8a5b6e0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine LC-ESI-ITFT , positive-QTOF	splash10-0a4i-0091000000-31a41eeaac72c1df70fe	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine LC-ESI-ITFT , positive-QTOF	splash10-0a4i-0091000000-8ecacc68e13e2fcba8b6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0198000000-946e20c96c8ad5995812	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0591000000-130f858dc0d5c90c9a81	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine LC-ESI-QTOF , positive-QTOF	splash10-0pbc-0920000000-79fdd4e9717733185d20	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine , positive-QTOF	splash10-0pb9-0940000000-bca90c6da56ca295f444	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine 6V, Positive-QTOF	splash10-0a4i-0009000000-2ef26c0be0c9ceff857f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine 6V, Positive-QTOF	splash10-0k96-0910000000-308df960622640d52955	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine 6V, Positive-QTOF	splash10-0a4i-0009000000-1b61b444af5382db14a7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine 6V, Positive-QTOF	splash10-0a4i-0589000000-435722ec2ba24131f949	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine 6V, Positive-QTOF	splash10-0a4i-0009000000-b74f67272b8981f6d695	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine 45V, Positive-QTOF	splash10-0a4i-0091000000-9c264cb794cbac22e6d8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Laudanosine 55V, Positive-QTOF	splash10-0a4i-0091000000-9597f9e04c66d8644d7a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Laudanosine 10V, Positive-QTOF	splash10-0a4i-0009000000-0005b5aa067a9ccbabca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Laudanosine 20V, Positive-QTOF	splash10-0a4i-0459000000-bebf83f21b5f381d22e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Laudanosine 40V, Positive-QTOF	splash10-06vj-1944000000-57bd4e24647099dbb763	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Laudanosine 10V, Negative-QTOF	splash10-0a4i-0009000000-b8c8bb5f9fcb1bf936e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Laudanosine 20V, Negative-QTOF	splash10-0a4l-0009000000-85a27d88f8ccfab22059	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Laudanosine 40V, Negative-QTOF	splash10-01qc-0093000000-42ae38090556937ee52a	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB002032

KNApSAcK ID

C00001876

Chemspider ID

14792

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15548

PDB ID

Not Available

ChEBI ID

444892

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 (S)-Laudanosine (HMDB0030213)

MOL for HMDB0030213 ((S)-Laudanosine)

3D MOL for HMDB0030213 ((S)-Laudanosine)

3D SDF for HMDB0030213 ((S)-Laudanosine)

3D-SDF for HMDB0030213 ((S)-Laudanosine)

PDB for HMDB0030213 ((S)-Laudanosine)

3D PDB for HMDB0030213 ((S)-Laudanosine)

SMILES for HMDB0030213 ((S)-Laudanosine)

INCHI for HMDB0030213 ((S)-Laudanosine)

Structure for HMDB0030213 ((S)-Laudanosine)

3D Structure for HMDB0030213 ((S)-Laudanosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra