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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:02:17 UTC

Update Date

2021-09-26 23:02:35 UTC

HMDB ID

HMDB0250882

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Daurisoline

Description

(-)-daurisoline belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached (-)-daurisoline is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Daurisoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Daurisoline 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


  Mrv1533004171519132D          

 45 50  0  0  0  0            999 V2000
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8 10  1  0  0  0  0
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  5 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0250882
     RDKit          3D
Daurisoline
 87 92  0  0  0  0  0  0  0  0999 V2000
   10.3734    3.7081   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3578    2.5096    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    1.5905    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2350    1.8104   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    0.8818   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996   -0.2601    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -0.4768    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4215    0.4621    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5281    0.2208    1.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -1.1990    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171519132D          

 45 50  0  0  0  0            999 V2000
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
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 31 34  2  0  0  0  0
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 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 24 38  1  0  0  0  0
 29 38  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  2  0  0  0  0
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  5 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250882

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1O)C(CC1=CC=C(O)C(OC3=CC=C(CC4N(C)CCC5=CC(OC)=C(OC)C=C45)C=C3)=C1)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3

> <INCHI_KEY>
BURJAQFYNVMZDV-UHFFFAOYSA-N

> <FORMULA>
C37H42N2O6

> <MOLECULAR_WEIGHT>
610.751

> <EXACT_MASS>
610.30428708

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.65775548256465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.913359112035841

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.140697842836659

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.822494433775606

> <JCHEM_PKA_STRONGEST_BASIC>
8.159424351051364

> <JCHEM_POLAR_SURFACE_AREA>
83.86000000000001

> <JCHEM_REFRACTIVITY>
177.43039999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy}-4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250882
     RDKit          3D
Daurisoline
 87 92  0  0  0  0  0  0  0  0999 V2000
   10.3734    3.7081   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3578    2.5096    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2350    1.8104   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    0.8818   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996   -0.2601    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -0.4768    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4215    0.4621    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5281    0.2208    1.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -1.1990    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -0.8583    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -1.7409    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1779   -1.3598    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2473   -0.5733   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3867   -1.3270   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6242   -2.7971   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0023   -2.3601   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2785   -2.6738    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      20.005 -11.550   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      28.007 -19.250   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      33.342 -23.870   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      30.675 -25.410   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   40                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   24   29                                                  
CONECT   39   22   40                                                       
CONECT   40   39   19                                                       
CONECT   41   17   12                                                       
CONECT   42   10    5   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0250882
HETATM    1  C1  UNL     1      10.373   3.708  -0.359  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.358   2.510   0.395  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.331   1.591   0.356  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.235   1.810  -0.452  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.226   0.882  -0.477  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.300  -0.260   0.294  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.397  -0.477   1.101  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.422   0.462   1.129  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.528   0.221   1.958  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.157  -1.199   0.199  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.138  -0.858   1.264  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.967  -1.741   1.238  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.931  -2.922   1.968  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.846  -3.745   1.946  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.697  -3.450   1.184  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.649  -4.344   1.222  1.00  0.00           O  
HETATM   17  C14 UNL     1       1.716  -2.288   0.459  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.679  -1.863  -0.330  1.00  0.00           O  
HETATM   19  C15 UNL     1      -0.603  -1.515  -0.032  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.685  -2.310  -0.323  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.982  -1.928  -0.006  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.242  -0.717   0.623  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.663  -0.397   0.927  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.239   0.274  -0.310  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.654   0.651  -0.151  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.681  -0.286  -0.184  1.00  0.00           C  
HETATM   27  C23 UNL     1      -9.005   0.083  -0.039  1.00  0.00           C  
HETATM   28  O5  UNL     1     -10.006  -0.865  -0.072  1.00  0.00           O  
HETATM   29  C24 UNL     1      -9.695  -2.233  -0.252  1.00  0.00           C  
HETATM   30  C25 UNL     1      -9.357   1.404   0.142  1.00  0.00           C  
HETATM   31  O6  UNL     1     -10.703   1.777   0.288  1.00  0.00           O  
HETATM   32  C26 UNL     1     -11.024   3.165   0.472  1.00  0.00           C  
HETATM   33  C27 UNL     1      -8.339   2.332   0.173  1.00  0.00           C  
HETATM   34  C28 UNL     1      -6.996   1.962   0.029  1.00  0.00           C  
HETATM   35  C29 UNL     1      -5.912   2.970   0.077  1.00  0.00           C  
HETATM   36  C30 UNL     1      -4.823   2.604  -0.857  1.00  0.00           C  
HETATM   37  N1  UNL     1      -4.380   1.263  -0.854  1.00  0.00           N  
HETATM   38  C31 UNL     1      -3.753   0.857  -2.100  1.00  0.00           C  
HETATM   39  C32 UNL     1      -2.175   0.071   0.913  1.00  0.00           C  
HETATM   40  C33 UNL     1      -0.881  -0.284   0.609  1.00  0.00           C  
HETATM   41  C34 UNL     1       2.851  -1.463   0.505  1.00  0.00           C  
HETATM   42  N2  UNL     1       5.618  -1.371  -1.101  1.00  0.00           N  
HETATM   43  C35 UNL     1       6.365  -2.430  -1.779  1.00  0.00           C  
HETATM   44  C36 UNL     1       5.538  -0.226  -1.919  1.00  0.00           C  
HETATM   45  C37 UNL     1       6.018   1.050  -1.326  1.00  0.00           C  
HETATM   46  H1  UNL     1      10.721   3.521  -1.386  1.00  0.00           H  
HETATM   47  H2  UNL     1       9.373   4.187  -0.427  1.00  0.00           H  
HETATM   48  H3  UNL     1      11.109   4.406   0.125  1.00  0.00           H  
HETATM   49  H4  UNL     1       8.138   2.701  -1.076  1.00  0.00           H  
HETATM   50  H5  UNL     1       8.442  -1.385   1.701  1.00  0.00           H  
HETATM   51  H6  UNL     1      11.271   0.897   1.975  1.00  0.00           H  
HETATM   52  H7  UNL     1       6.578  -2.200   0.516  1.00  0.00           H  
HETATM   53  H8  UNL     1       5.665  -1.014   2.246  1.00  0.00           H  
HETATM   54  H9  UNL     1       4.818   0.189   1.242  1.00  0.00           H  
HETATM   55  H10 UNL     1       4.827  -3.129   2.552  1.00  0.00           H  
HETATM   56  H11 UNL     1       2.822  -4.658   2.513  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.213  -4.332   0.796  1.00  0.00           H  
HETATM   58  H13 UNL     1      -1.557  -3.269  -0.824  1.00  0.00           H  
HETATM   59  H14 UNL     1      -3.784  -2.603  -0.261  1.00  0.00           H  
HETATM   60  H15 UNL     1      -5.178  -1.360   1.131  1.00  0.00           H  
HETATM   61  H16 UNL     1      -4.760   0.221   1.832  1.00  0.00           H  
HETATM   62  H17 UNL     1      -5.247  -0.573  -1.077  1.00  0.00           H  
HETATM   63  H18 UNL     1      -7.387  -1.327  -0.330  1.00  0.00           H  
HETATM   64  H19 UNL     1     -10.624  -2.797  -0.473  1.00  0.00           H  
HETATM   65  H20 UNL     1      -9.002  -2.360  -1.091  1.00  0.00           H  
HETATM   66  H21 UNL     1      -9.279  -2.674   0.699  1.00  0.00           H  
HETATM   67  H22 UNL     1     -10.546   3.486   1.406  1.00  0.00           H  
HETATM   68  H23 UNL     1     -10.555   3.763  -0.361  1.00  0.00           H  
HETATM   69  H24 UNL     1     -12.095   3.341   0.399  1.00  0.00           H  
HETATM   70  H25 UNL     1      -8.576   3.388   0.312  1.00  0.00           H  
HETATM   71  H26 UNL     1      -6.349   3.947  -0.281  1.00  0.00           H  
HETATM   72  H27 UNL     1      -5.568   3.157   1.121  1.00  0.00           H  
HETATM   73  H28 UNL     1      -3.941   3.272  -0.710  1.00  0.00           H  
HETATM   74  H29 UNL     1      -5.187   2.840  -1.899  1.00  0.00           H  
HETATM   75  H30 UNL     1      -4.265  -0.070  -2.433  1.00  0.00           H  
HETATM   76  H31 UNL     1      -3.822   1.656  -2.881  1.00  0.00           H  
HETATM   77  H32 UNL     1      -2.691   0.648  -1.874  1.00  0.00           H  
HETATM   78  H33 UNL     1      -2.379   1.022   1.410  1.00  0.00           H  
HETATM   79  H34 UNL     1      -0.034   0.351   0.843  1.00  0.00           H  
HETATM   80  H35 UNL     1       2.862  -0.534  -0.077  1.00  0.00           H  
HETATM   81  H36 UNL     1       6.021  -2.588  -2.810  1.00  0.00           H  
HETATM   82  H37 UNL     1       7.423  -2.068  -1.840  1.00  0.00           H  
HETATM   83  H38 UNL     1       6.377  -3.368  -1.185  1.00  0.00           H  
HETATM   84  H39 UNL     1       4.456  -0.081  -2.194  1.00  0.00           H  
HETATM   85  H40 UNL     1       6.063  -0.410  -2.905  1.00  0.00           H  
HETATM   86  H41 UNL     1       6.326   1.727  -2.175  1.00  0.00           H  
HETATM   87  H42 UNL     1       5.206   1.603  -0.811  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   49
CONECT    5    6    6   45
CONECT    6    7   10
CONECT    7    8    8   50
CONECT    8    9
CONECT    9   51
CONECT   10   11   42   52
CONECT   11   12   53   54
CONECT   12   13   13   41
CONECT   13   14   55
CONECT   14   15   15   56
CONECT   15   16   17
CONECT   16   57
CONECT   17   18   41   41
CONECT   18   19
CONECT   19   20   20   40
CONECT   20   21   58
CONECT   21   22   22   59
CONECT   22   23   39
CONECT   23   24   60   61
CONECT   24   25   37   62
CONECT   25   26   26   34
CONECT   26   27   63
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   64   65   66
CONECT   30   31   33
CONECT   31   32
CONECT   32   67   68   69
CONECT   33   34   34   70
CONECT   34   35
CONECT   35   36   71   72
CONECT   36   37   73   74
CONECT   37   38
CONECT   38   75   76   77
CONECT   39   40   40   78
CONECT   40   79
CONECT   41   80
CONECT   42   43   44
CONECT   43   81   82   83
CONECT   44   45   84   85
CONECT   45   86   87
END

HMDB0250882
     RDKit          3D
Daurisoline
 87 92  0  0  0  0  0  0  0  0999 V2000
   10.3734    3.7081   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3578    2.5096    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    1.5905    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2350    1.8104   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    0.8818   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996   -0.2601    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -0.4768    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4215    0.4621    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5281    0.2208    1.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -1.1990    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -0.8583    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -1.7409    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -2.9217    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -3.7445    1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -3.4499    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -4.3441    1.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -2.2877    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -1.8628   -0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032   -1.5152   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -2.3102   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820   -1.9282   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -0.7167    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632   -0.3966    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    0.2739   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6541    0.6511   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6808   -0.2857   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0051    0.0833   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0062   -0.8654   -0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6952   -2.2330   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3565    1.4039    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7027    1.7771    0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0243    3.1654    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3388    2.3324    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961    1.9621    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119    2.9702    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225    2.6041   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    1.2626   -0.8536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    0.8570   -2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    0.0715    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -0.2843    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512   -1.4629    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -1.3713   -1.1010 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654   -2.4305   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379   -0.2261   -1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178    1.0500   -1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7208    3.5213   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3727    4.1866   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1095    4.4057    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381    2.7011   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4420   -1.3850    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2705    0.8967    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777   -2.2002    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6649   -1.0135    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    0.1887    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270   -3.1288    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -4.6581    2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129   -4.3322    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -3.2687   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -2.6029   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779   -1.3598    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    0.2214    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473   -0.5733   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3867   -1.3270   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6242   -2.7971   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0023   -2.3601   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2785   -2.6738    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5464    3.4863    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5552    3.7632   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0953    3.3406    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5764    3.3881    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    3.9468   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    3.1574    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    3.2715   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867    2.8399   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -0.0699   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216    1.6560   -2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    0.6476   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    1.0222    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    0.3510    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -0.5341   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208   -2.5875   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226   -2.0676   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769   -3.3682   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561   -0.0809   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630   -0.4096   -2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259    1.7274   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    1.6026   -0.8109 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
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 45 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂N₂O₆

Average Molecular Weight

610.751

Monoisotopic Molecular Weight

610.30428708

IUPAC Name

1-[(3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

Traditional Name

1-[(3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy}-4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1O)C(CC1=CC=C(O)C(OC3=CC=C(CC4N(C)CCC5=CC(OC)=C(OC)C=C45)C=C3)=C1)N(C)CC2

InChI Identifier

InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3

InChI Key

BURJAQFYNVMZDV-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
Oxyneolignan skeleton
Diphenylether
Diaryl ether
Tetrahydroisoquinoline
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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	5.76	ALOGPS
logP	5.91	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	8.16	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.86 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	177.43 m³·mol⁻¹	ChemAxon
Polarizability	68.66 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M-2H]-	283.759	30932474
DeepCCS	[M+Na]+	258.532	30932474
AllCCS	[M+H]+	254.2	32859911
AllCCS	[M+H-H2O]+	253.4	32859911
AllCCS	[M+NH4]+	254.9	32859911
AllCCS	[M+Na]+	255.1	32859911
AllCCS	[M-H]-	220.1	32859911
AllCCS	[M+Na-2H]-	221.5	32859911
AllCCS	[M+HCOO]-	223.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.2492 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.63 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1398.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	159.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	232.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	136.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	560.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	519.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	815.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1033.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	510.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1412.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	389.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	353.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	425.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Daurisoline	COC1=CC2=C(C=C1O)C(CC1=CC=C(O)C(OC3=CC=C(CC4N(C)CCC5=CC(OC)=C(OC)C=C45)C=C3)=C1)N(C)CC2	6113.1	Standard polar	33892256
Daurisoline	COC1=CC2=C(C=C1O)C(CC1=CC=C(O)C(OC3=CC=C(CC4N(C)CCC5=CC(OC)=C(OC)C=C45)C=C3)=C1)N(C)CC2	4448.3	Standard non polar	33892256
Daurisoline	COC1=CC2=C(C=C1O)C(CC1=CC=C(O)C(OC3=CC=C(CC4N(C)CCC5=CC(OC)=C(OC)C=C45)C=C3)=C1)N(C)CC2	4944.6	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 - Daurisoline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daurisoline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daurisoline GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daurisoline GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daurisoline GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daurisoline GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - Daurisoline 10V, Positive-QTOF	splash10-03di-0000009000-624f79a7bb3e27c98ffc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daurisoline 20V, Positive-QTOF	splash10-01q9-0141393000-70a6ac3900662ac69453	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daurisoline 40V, Positive-QTOF	splash10-07bf-3291683000-98bd891adac2cf3b31e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daurisoline 10V, Negative-QTOF	splash10-0a4i-0000009000-eef70a28e2d524c5ab6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daurisoline 20V, Negative-QTOF	splash10-0a4i-0000097000-b26e5673bf545fff746b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daurisoline 40V, Negative-QTOF	splash10-0a4j-0395065000-5874a82935de79071506	2021-10-12	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13895814

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 Daurisoline (HMDB0250882)

MOL for HMDB0250882 (Daurisoline)

3D MOL for HMDB0250882 (Daurisoline)

3D SDF for HMDB0250882 (Daurisoline)

3D-SDF for HMDB0250882 (Daurisoline)

PDB for HMDB0250882 (Daurisoline)

3D PDB for HMDB0250882 (Daurisoline)

SMILES for HMDB0250882 (Daurisoline)

INCHI for HMDB0250882 (Daurisoline)

Structure for HMDB0250882 (Daurisoline)

3D Structure for HMDB0250882 (Daurisoline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra