Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:26:37 UTC

Update Date

2022-03-07 02:56:04 UTC

HMDB ID

HMDB0039085

Secondary Accession Numbers

HMDB39085

Metabolite Identification

Common Name

(S)-Boldine

Description

(S)-Boldine belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof (S)-Boldine is a very strong basic compound (based on its pKa). Outside of the human body, (S)-boldine has been detected, but not quantified in, sweet bay. This could make (S)-boldine a potential biomarker for the consumption of these foods.

Structure

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

HMDB0039085
     RDKit          3D
(S)-Boldine
 45 48  0  0  0  0  0  0  0  0999 V2000
    5.0263   -0.8230   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    0.5232   -0.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    0.9090   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -0.0802   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    0.3190   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    1.6482   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803    2.6283   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    2.2404   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592    3.2265   -0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    2.1661    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    1.1976   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -0.1922   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -1.1703   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -2.5041   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -2.9125   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -4.2744   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -1.9941   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -2.5796   -0.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -3.0046    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -0.6608   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -0.6792    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    0.4318    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    1.4547    0.9081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446    2.7847    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -1.2682   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -1.3211    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -0.9251   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.0607   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    3.6782   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    4.1936   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    3.1375   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    2.3633    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    1.5231   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -3.2403   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -4.9611   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -2.1186    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -3.3939    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -3.7025    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213   -0.3879   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -1.5072    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    0.8945    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -0.0289    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    3.4638    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794    3.1222   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073    2.8851    1.5013 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  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  8  3  1  0
 23 11  1  0
 20  5  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
M  END


  Mrv0541 05061310502D          

 24 27  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    3.5724   -1.2375    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
    2.1434   -1.2375    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20  5  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039085

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3

> <INCHI_KEY>
LZJRNLRASBVRRX-UHFFFAOYSA-N

> <FORMULA>
C19H21NO4

> <MOLECULAR_WEIGHT>
327.3743

> <EXACT_MASS>
327.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.347607692268554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.7789388529999997

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.690712008032604

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.674202396319299

> <JCHEM_PKA_STRONGEST_BASIC>
12.345130218305792

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
92.91449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039085
     RDKit          3D
(S)-Boldine
 45 48  0  0  0  0  0  0  0  0999 V2000
    5.0263   -0.8230   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    0.5232   -0.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    0.9090   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -0.0802   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    0.3190   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    1.6482   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803    2.6283   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    2.2404   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592    3.2265   -0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    2.1661    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    1.1976   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -0.1922   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -1.1703   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -2.5041   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -2.9125   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -4.2744   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -1.9941   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -2.5796   -0.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -3.0046    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -0.6608   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -0.6792    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    0.4318    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    1.4547    0.9081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446    2.7847    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -1.2682   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -1.3211    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -0.9251   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.0607   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    3.6782   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    4.1936   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    3.1375   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    2.3633    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    1.5231   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -3.2403   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -4.9611   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -2.1186    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -3.3939    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -3.7025    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213   -0.3879   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -1.5072    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    0.8945    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -0.0289    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    3.4638    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794    3.1222   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073    2.8851    1.5013 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  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  8  3  1  0
 23 11  1  0
 20  5  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    5   10                                                       
CONECT    5    4   20                                                       
CONECT    6   11   13                                                       
CONECT    7   10   15                                                       
CONECT    8   11   14                                                       
CONECT    9   12   16                                                       
CONECT   10    4    7   17                                                  
CONECT   11    6    8   12                                                  
CONECT   12    9   11   18                                                  
CONECT   13    6   17   20                                                  
CONECT   14    8   16   21                                                  
CONECT   15    7   19   22                                                  
CONECT   16    9   14   23                                                  
CONECT   17   10   13   18                                                  
CONECT   18   12   17   19                                                  
CONECT   19   15   18   24                                                  
CONECT   20    1    5   13                                                  
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23    2   16                                                       
CONECT   24    3   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0039085
HETATM    1  C1  UNL     1       5.026  -0.823  -0.713  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.610   0.523  -0.598  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.308   0.909  -0.402  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.329  -0.080  -0.310  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.030   0.319  -0.112  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.684   1.648  -0.006  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.680   2.628  -0.103  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.985   2.240  -0.300  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.959   3.226  -0.392  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.675   2.166   0.250  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.769   1.198  -0.030  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.345  -0.192  -0.052  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.360  -1.170  -0.038  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.118  -2.504  -0.091  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.820  -2.913  -0.160  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.565  -4.274  -0.216  1.00  0.00           O  
HETATM   17  C14 UNL     1       0.239  -1.994  -0.175  1.00  0.00           C  
HETATM   18  O4  UNL     1       1.476  -2.580  -0.235  1.00  0.00           O  
HETATM   19  C15 UNL     1       1.967  -3.005   1.083  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.046  -0.661  -0.124  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.754  -0.679   0.042  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.812   0.432   1.031  1.00  0.00           C  
HETATM   23  N1  UNL     1      -2.843   1.455   0.908  1.00  0.00           N  
HETATM   24  C19 UNL     1      -3.345   2.785   0.837  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.393  -1.268  -1.536  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.860  -1.321   0.248  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.059  -0.925  -1.048  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.685  -1.061  -0.444  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.425   3.678  -0.024  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.716   4.194  -0.317  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.810   3.138  -0.289  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.709   2.363   1.369  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.191   1.523  -1.042  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.906  -3.240  -0.082  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.304  -4.961  -0.207  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.046  -2.119   1.744  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.983  -3.394   0.930  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.265  -3.702   1.536  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.121  -0.388  -0.968  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.382  -1.507   0.429  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.821   0.894   1.004  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.696  -0.029   2.051  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.546   3.464   1.255  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.579   3.122  -0.194  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.207   2.885   1.501  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   28
CONECT    5    6    6   20
CONECT    6    7   10
CONECT    7    8    8   29
CONECT    8    9
CONECT    9   30
CONECT   10   11   31   32
CONECT   11   12   23   33
CONECT   12   13   13   20
CONECT   13   14   21
CONECT   14   15   15   34
CONECT   15   16   17
CONECT   16   35
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   36   37   38
CONECT   21   22   39   40
CONECT   22   23   41   42
CONECT   23   24
CONECT   24   43   44   45
END

HMDB0039085
     RDKit          3D
(S)-Boldine
 45 48  0  0  0  0  0  0  0  0999 V2000
    5.0263   -0.8230   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    0.5232   -0.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    0.9090   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -0.0802   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    0.3190   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    1.6482   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803    2.6283   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    2.2404   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592    3.2265   -0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    2.1661    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    1.1976   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -0.1922   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -1.1703   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -2.5041   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -2.9125   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -4.2744   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -1.9941   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -2.5796   -0.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -3.0046    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -0.6608   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -0.6792    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    0.4318    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    1.4547    0.9081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446    2.7847    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -1.2682   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -1.3211    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -0.9251   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.0607   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    3.6782   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    4.1936   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    3.1375   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    2.3633    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    1.5231   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -3.2403   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -4.9611   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -2.1186    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -3.3939    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -3.7025    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213   -0.3879   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -1.5072    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    0.8945    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -0.0289    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    3.4638    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794    3.1222   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073    2.8851    1.5013 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  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  8  3  1  0
 23 11  1  0
 20  5  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₁NO₄

Average Molecular Weight

327.3743

Monoisotopic Molecular Weight

327.147058165

IUPAC Name

4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol

Traditional Name

4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34

InChI Identifier

InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3

InChI Key

LZJRNLRASBVRRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzoquinoline
Phenanthrene
2-naphthol
Naphthalene
Quinoline
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0249342)
Extracellular (HMDB: HMDB0249342)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0249342)

Source

Exogenous

Food

Food (HMDB: HMDB0249342)

Herb and spice

Herb

Sweet bay (FooDB: FOOD00097)

Endogenous

Plant

Plant (HMDB: HMDB0249342)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

abortifacient (HMDB: HMDB0249342)
hormone antagonist (HMDB: HMDB0249342)
antipyretic (HMDB: HMDB0249342)
adrenergic agent (HMDB: HMDB0249342)
antineoplastic agent (HMDB: HMDB0249342)
diuretic (HMDB: HMDB0249342)
vasoconstrictor agent (HMDB: HMDB0249342)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0249342)

Biological role

anti diabetic (HMDB: HMDB0249342)
anti edemic (HMDB: HMDB0249342)
anti hepatotic (HMDB: HMDB0249342)
anti inflammatory (HMDB: HMDB0249342)
anti lithic (HMDB: HMDB0249342)
anti mutagenic (HMDB: HMDB0249342)
Antioxidant (HMDB: HMDB0249342)
hormone antagonist (HMDB: HMDB0249342)
anti radicular (HMDB: HMDB0249342)
adrenergic agent (HMDB: HMDB0249342)
calcium channel blocker (HMDB: HMDB0249342)
choleretic (HMDB: HMDB0249342)
convulsant (HMDB: HMDB0249342)
gastrostimulant (HMDB: HMDB0249342)
hepatoprotective (HMDB: HMDB0249342)
hypnotic (HMDB: HMDB0249342)
myorelaxant (HMDB: HMDB0249342)
neuroleptic (HMDB: HMDB0249342)
teratogenic agent (HMDB: HMDB0249342)
uricosuric (HMDB: HMDB0249342)

Modulator

Inhibitor

Enzyme inhibitor

Beta-blocker (HMDB: HMDB0249342)
hydrogen-peroxide inhibitor (HMDB: HMDB0249342)
immunomodulator (HMDB: HMDB0249342)
nitric-oxide inhibitor (HMDB: HMDB0249342)
prostaglandin synthesis inhibitor (HMDB: HMDB0249342)

Nutrient

Nutrient (HMDB: HMDB0249342)

Indirect biological role

antioxidant (HMDB: HMDB0249342)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	161 - 163 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	179.225	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001375

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	2.33	ALOGPS
logP	2.78	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.67	ChemAxon
pKa (Strongest Basic)	12.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.16 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.91 m³·mol⁻¹	ChemAxon
Polarizability	35.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.794	31661259
DarkChem	[M-H]-	174.236	31661259
DeepCCS	[M-2H]-	212.542	30932474
DeepCCS	[M+Na]+	188.569	30932474
AllCCS	[M+H]+	177.7	32859911
AllCCS	[M+H-H2O]+	174.4	32859911
AllCCS	[M+NH4]+	180.7	32859911
AllCCS	[M+Na]+	181.5	32859911
AllCCS	[M-H]-	184.3	32859911
AllCCS	[M+Na-2H]-	184.0	32859911
AllCCS	[M+HCOO]-	183.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Boldine	COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34	4241.1	Standard polar	33892256
(S)-Boldine	COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34	2795.7	Standard non polar	33892256
(S)-Boldine	COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34	3058.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-Boldine,1TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)CC1C3=C(C=C(O)C(OC)=C23)CCN1C	2810.8	Semi standard non polar	33892256
(S)-Boldine,1TMS,isomer #2	COC1=CC2=C(C=C1O)CC1C3=C(C=C(O[Si](C)(C)C)C(OC)=C23)CCN1C	2808.4	Semi standard non polar	33892256
(S)-Boldine,2TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)CC1C3=C(C=C(O[Si](C)(C)C)C(OC)=C23)CCN1C	2766.3	Semi standard non polar	33892256
(S)-Boldine,1TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)CC1C3=C(C=C(O)C(OC)=C23)CCN1C	3034.5	Semi standard non polar	33892256
(S)-Boldine,1TBDMS,isomer #2	COC1=CC2=C(C=C1O)CC1C3=C(C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C23)CCN1C	3036.3	Semi standard non polar	33892256
(S)-Boldine,2TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)CC1C3=C(C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C23)CCN1C	3155.7	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)-Boldine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ea-0193000000-4e9d104f3b9f63ebca85	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Boldine GC-MS (2 TMS) - 70eV, Positive	splash10-0c29-1003900000-b3664d5a9866ae0e674e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Boldine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Boldine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Boldine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Boldine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Boldine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Boldine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Boldine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine LC-ESI-qTof , Positive-QTOF	splash10-00kr-0590000000-f0be973ef3df7bed676d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine Linear Ion Trap , negative-QTOF	splash10-03di-0009000000-d2ba02385b9592588b92	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine Linear Ion Trap , positive-QTOF	splash10-0002-0090000000-95c8c50b071b50db4c52	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine Linear Ion Trap , positive-QTOF	splash10-000i-0009000000-34786ce337d46ea704b5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine , positive-QTOF	splash10-00kr-0590000000-f0be973ef3df7bed676d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine 6V, Positive-QTOF	splash10-03dj-0097000000-67d87760a4caee6d5688	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine 6V, Positive-QTOF	splash10-0002-0090000000-e4cefc23c5dfb8ba6b98	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine 6V, Positive-QTOF	splash10-002b-0960000000-fea69a015955b1a8c78a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine 6V, Negative-QTOF	splash10-03xr-0096000000-eef48b135c01a8bce609	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine 6V, Positive-QTOF	splash10-03fr-0009000000-ca3e6fc8ef8b4652939a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine 6V, Positive-QTOF	splash10-03di-0009000000-de5317cf2fdab8ede5f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine 6V, Positive-QTOF	splash10-00or-0093000000-9ed026ef6b3924c14361	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine 6V, Positive-QTOF	splash10-03dj-0189000000-74839a87c32b59674b9e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine 6V, Positive-QTOF	splash10-03xr-0096000000-7a5557a34d23c5435004	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine 6V, Positive-QTOF	splash10-0002-0090000000-e2bcbd9b1e8cfe4b5c97	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine 6V, Positive-QTOF	splash10-00or-0093000000-6425dc8e8623be8ff155	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine 6V, Positive-QTOF	splash10-00kb-0090000000-0189a512fde7a38e7508	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine 6V, Positive-QTOF	splash10-00kb-0950000000-cfbc617d88a4d97d884b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-Boldine 6V, Positive-QTOF	splash10-002b-0980000000-99aa3f6034bdf51f0c8f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Boldine 10V, Positive-QTOF	splash10-004i-0019000000-1bf91ce02169cdc4f51b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Boldine 20V, Positive-QTOF	splash10-004j-0097000000-f405b3e19193547c8a34	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Boldine 40V, Positive-QTOF	splash10-017i-0090000000-a3de726762f74254538d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Boldine 10V, Negative-QTOF	splash10-004i-0009000000-740d8346fca3f39b7095	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Boldine 20V, Negative-QTOF	splash10-004i-0029000000-4fb006bf9d3d6f7f1138	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Boldine 40V, Negative-QTOF	splash10-01qc-0091000000-090643282c4d4b487254	2015-04-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018587

KNApSAcK ID

Not Available

Chemspider ID

217564

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

248507

PDB ID

Not Available

ChEBI ID

95169

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)-Boldine (HMDB0039085)

MOL for HMDB0039085 ((S)-Boldine)

3D MOL for HMDB0039085 ((S)-Boldine)

3D SDF for HMDB0039085 ((S)-Boldine)

3D-SDF for HMDB0039085 ((S)-Boldine)

PDB for HMDB0039085 ((S)-Boldine)

3D PDB for HMDB0039085 ((S)-Boldine)

SMILES for HMDB0039085 ((S)-Boldine)

INCHI for HMDB0039085 ((S)-Boldine)

Structure for HMDB0039085 ((S)-Boldine)

3D Structure for HMDB0039085 ((S)-Boldine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra