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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:06:04 UTC

Update Date

2021-09-24 10:06:04 UTC

HMDB ID

HMDB0304480

Secondary Accession Numbers

None

Metabolite Identification

Common Name

salutaridinol

Description

Salutaridinol belongs to phenanthrenes and derivatives class of compounds. Those are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Salutaridinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Salutaridinol can be found in a number of food items such as pummelo, cardamom, yellow wax bean, and chinese bayberry, which makes salutaridinol a potential biomarker for the consumption of these food products. Salutaridinol is a modified benzyltetrahydroisoquinoline alkaloid with the formula C19H23NO4. It is produced in the secondary metabolism of the opium poppy Papaver somniferum (Papaveraceae) as an intermediate in the biosynthetic pathway that generates morphine. As an isoquinoline alkaloid, it is fundamentally derived from tyrosine as part of the shikimate pathway of secondary metabolism. Salutaridinol is a product of the enzyme salutaridine: NADPH 7-oxidoreductase and the substrate for the enzyme salutaridinol 7-O-acetyltransferase, which are two of the four enzymes in the morphine biosynthesis pathway that generates morphine from (R)-reticuline. Salutaridinol's unique position adjacent to two of the four enzymes in the morphine biosynthesis pathway gives it an important role in enzymatic, genetic, and synthetic biology studies of morphine biosynthesis. Salutaridinol levels are indicative of the flux through the morphine biosynthesis pathway and the efficacy of both salutaridine: NADPH 7-oxidoreductase and salutaridinol 7-O-acetyltransferase .

Structure

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

HMDB0304480
     RDKit          3D
salutaridinol
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.2657   -3.4003   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -3.3625   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -2.1383   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -1.3023   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -0.0052   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    1.1083   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960    1.7876   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    2.6020    0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    3.8947   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    1.8838    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    2.2148    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    1.1984    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    1.2733    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    0.3467    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596   -0.7076   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -1.6668   -0.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -1.5278   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -0.8297   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -1.8992   -1.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    0.1126   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    0.4350    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.3970    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -1.8312    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -2.3177    1.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   -4.4501   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -2.7153   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -3.0608   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -1.6001   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710    0.6147   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    1.8726   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    2.3065   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    0.9548   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    4.4513   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021    3.8929   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    4.4590    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    2.0651    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361    2.3325    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    3.2400    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    2.0777    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    0.4033    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -1.5164    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.3738   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -0.5423   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -2.5537   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    0.0268    2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -2.3554    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -3.0007    2.2728 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23  3  1  0
 20  5  1  0
 21  5  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END

  Mrv1533004241519062D          

 24 27  0  0  0  0            999 V2000
    1.1093    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    0.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    1.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -2.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -2.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -1.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -1.3996    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
  8 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304480

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC23CCN(C)C(CC4=C2C(O)=C(OC)C=C4)C3=CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3

> <INCHI_KEY>
LLSADFZHWMEBHH-UHFFFAOYSA-N

> <FORMULA>
C19H23NO4

> <MOLECULAR_WEIGHT>
329.396

> <EXACT_MASS>
329.162708225

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.33761673447202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,10,13-pentaene-3,12-diol

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
0.7567981475313863

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.54130897397497

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.738523751355848

> <JCHEM_PKA_STRONGEST_BASIC>
7.935369089505411

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
94.43870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,10,13-pentaene-3,12-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304480
     RDKit          3D
salutaridinol
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.2657   -3.4003   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -3.3625   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -2.1383   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -1.3023   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -0.0052   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    1.1083   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960    1.7876   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    2.6020    0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    3.8947   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    1.8838    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    2.2148    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    1.1984    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    1.2733    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    0.3467    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596   -0.7076   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -1.6668   -0.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -1.5278   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -0.8297   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -1.8992   -1.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    0.1126   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    0.4350    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.3970    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -1.8312    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -2.3177    1.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   -4.4501   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -2.7153   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -3.0608   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -1.6001   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710    0.6147   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    1.8726   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    2.3065   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    0.9548   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    4.4513   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021    3.8929   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    4.4590    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    2.0651    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361    2.3325    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    3.2400    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    2.0777    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    0.4033    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -1.5164    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.3738   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -0.5423   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -2.5537   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    0.0268    2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -2.3554    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -3.0007    2.2728 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23  3  1  0
 20  5  1  0
 21  5  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.071   2.966   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.066   1.790   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.974   0.621   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.831  -1.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.201  -1.750   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.009  -2.726   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.568  -2.181   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.319  -0.662   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.511   0.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.952  -0.230   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.533   2.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.902   1.556   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.372   0.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.667  -1.280   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.501  -2.575   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.039  -2.501   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.744  -1.131   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.910   0.163   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.872  -3.796   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.411  -3.721   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.796  -3.944   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.121  -0.117   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.377  -3.157   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.064  -2.613   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   14                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13    5   15                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19                                                            
CONECT   21   15                                                            
CONECT   22    8                                                            
CONECT   23    7   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0304480
HETATM    1  C1  UNL     1      -3.266  -3.400  -1.289  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.996  -3.362  -0.621  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.602  -2.138  -0.086  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.965  -1.302  -0.861  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.509  -0.005  -0.413  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.813   1.108  -1.429  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.096   1.788  -0.971  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.791   2.602   0.160  1.00  0.00           N  
HETATM    9  C7  UNL     1      -1.266   3.895  -0.160  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.057   1.884   1.152  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.394   2.215   1.231  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.319   1.198   0.718  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.662   1.273   1.011  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.576   0.347   0.556  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.160  -0.708  -0.223  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.054  -1.667  -0.703  1.00  0.00           O  
HETATM   17  C14 UNL     1       5.416  -1.528  -0.364  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.814  -0.830  -0.548  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.421  -1.899  -1.333  1.00  0.00           O  
HETATM   20  C16 UNL     1       0.936   0.113  -0.077  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.195   0.435   0.861  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.829  -0.397   1.636  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.912  -1.831   1.310  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.199  -2.318   1.561  1.00  0.00           O  
HETATM   25  H1  UNL     1      -3.392  -4.450  -1.639  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.202  -2.715  -2.178  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.078  -3.061  -0.645  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.776  -1.600  -1.906  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.971   0.615  -2.392  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.029   1.873  -1.419  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.617   2.306  -1.770  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.758   0.955  -0.612  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.083   4.451  -0.704  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.402   3.893  -0.829  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.118   4.459   0.783  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.582   2.065   2.132  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.636   2.333   2.329  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.620   3.240   0.811  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.057   2.078   1.619  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.630   0.403   0.785  1.00  0.00           H  
HETATM   41  H17 UNL     1       5.478  -1.516   0.759  1.00  0.00           H  
HETATM   42  H18 UNL     1       6.031  -2.374  -0.689  1.00  0.00           H  
HETATM   43  H19 UNL     1       5.797  -0.542  -0.692  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.115  -2.554  -1.644  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.297   0.027   2.539  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.168  -2.355   1.973  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.143  -3.001   2.273  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   28
CONECT    5    6   20   21
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   10
CONECT    9   33   34   35
CONECT   10   11   21   36
CONECT   11   12   37   38
CONECT   12   13   13   20
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16   18
CONECT   16   17
CONECT   17   41   42   43
CONECT   18   19   20   20
CONECT   19   44
CONECT   21   22   22
CONECT   22   23   45
CONECT   23   24   46
CONECT   24   47
END

HMDB0304480
     RDKit          3D
salutaridinol
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.2657   -3.4003   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -3.3625   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -2.1383   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -1.3023   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -0.0052   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    1.1083   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960    1.7876   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    2.6020    0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    3.8947   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    1.8838    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    2.2148    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    1.1984    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    1.2733    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    0.3467    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596   -0.7076   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -1.6668   -0.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -1.5278   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -0.8297   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -1.8992   -1.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    0.1126   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    0.4350    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.3970    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -1.8312    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -2.3177    1.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   -4.4501   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -2.7153   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -3.0608   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -1.6001   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710    0.6147   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    1.8726   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    2.3065   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    0.9548   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    4.4513   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021    3.8929   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    4.4590    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    2.0651    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361    2.3325    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    3.2400    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    2.0777    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    0.4033    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -1.5164    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.3738   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -0.5423   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -2.5537   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    0.0268    2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -2.3554    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -3.0007    2.2728 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23  3  1  0
 20  5  1  0
 21  5  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₃NO₄

Average Molecular Weight

329.396

Monoisotopic Molecular Weight

329.162708225

IUPAC Name

4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,10,13-pentaene-3,12-diol

Traditional Name

4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,10,13-pentaene-3,12-diol

CAS Registry Number

Not Available

SMILES

COC1=CC23CCN(C)C(CC4=C2C(O)=C(OC)C=C4)C3=CC1O

InChI Identifier

InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3

InChI Key

LLSADFZHWMEBHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Benzazocine
Tetralin
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Piperidine
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Ether
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304480)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	1.56	ALOGPS
logP	0.76	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.74	ChemAxon
pKa (Strongest Basic)	7.94	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	94.44 m³·mol⁻¹	ChemAxon
Polarizability	35.34 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
AllCCS	[M+H]+	179.685	32859911
AllCCS	[M+H-H2O]+	176.57	32859911
AllCCS	[M+Na]+	183.397	32859911
AllCCS	[M+NH4]+	182.569	32859911
AllCCS	[M-H]-	183.634	32859911
AllCCS	[M+Na-2H]-	183.513	32859911
AllCCS	[M+HCOO]-	183.517	32859911
DeepCCS	[M-2H]-	210.716	30932474
DeepCCS	[M+Na]+	185.943	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
salutaridinol,1TMS,isomer #1	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O[Si](C)(C)C)=C42)C3=CC1O	2732.3	Semi standard non polar	33892256
salutaridinol,1TMS,isomer #1	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O[Si](C)(C)C)=C42)C3=CC1O	2622.0	Standard non polar	33892256
salutaridinol,1TMS,isomer #1	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O[Si](C)(C)C)=C42)C3=CC1O	3445.4	Standard polar	33892256
salutaridinol,1TMS,isomer #2	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O)=C42)C3=CC1O[Si](C)(C)C	2720.5	Semi standard non polar	33892256
salutaridinol,1TMS,isomer #2	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O)=C42)C3=CC1O[Si](C)(C)C	2657.2	Standard non polar	33892256
salutaridinol,1TMS,isomer #2	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O)=C42)C3=CC1O[Si](C)(C)C	3409.4	Standard polar	33892256
salutaridinol,2TMS,isomer #1	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O[Si](C)(C)C)=C42)C3=CC1O[Si](C)(C)C	2713.0	Semi standard non polar	33892256
salutaridinol,2TMS,isomer #1	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O[Si](C)(C)C)=C42)C3=CC1O[Si](C)(C)C	2704.0	Standard non polar	33892256
salutaridinol,2TMS,isomer #1	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O[Si](C)(C)C)=C42)C3=CC1O[Si](C)(C)C	3309.0	Standard polar	33892256
salutaridinol,1TBDMS,isomer #1	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C42)C3=CC1O	2986.2	Semi standard non polar	33892256
salutaridinol,1TBDMS,isomer #1	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C42)C3=CC1O	2896.2	Standard non polar	33892256
salutaridinol,1TBDMS,isomer #1	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C42)C3=CC1O	3607.0	Standard polar	33892256
salutaridinol,1TBDMS,isomer #2	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O)=C42)C3=CC1O[Si](C)(C)C(C)(C)C	2948.8	Semi standard non polar	33892256
salutaridinol,1TBDMS,isomer #2	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O)=C42)C3=CC1O[Si](C)(C)C(C)(C)C	2917.6	Standard non polar	33892256
salutaridinol,1TBDMS,isomer #2	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O)=C42)C3=CC1O[Si](C)(C)C(C)(C)C	3568.1	Standard polar	33892256
salutaridinol,2TBDMS,isomer #1	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C42)C3=CC1O[Si](C)(C)C(C)(C)C	3133.6	Semi standard non polar	33892256
salutaridinol,2TBDMS,isomer #1	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C42)C3=CC1O[Si](C)(C)C(C)(C)C	3175.6	Standard non polar	33892256
salutaridinol,2TBDMS,isomer #1	COC1=CC23CCN(C)C(CC4=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C42)C3=CC1O[Si](C)(C)C(C)(C)C	3550.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - salutaridinol 10V, Positive-QTOF	splash10-001i-0019000000-5d038a616a9cc89ca55c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - salutaridinol 20V, Positive-QTOF	splash10-001i-0059000000-4180d19fbec228fd0300	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - salutaridinol 40V, Positive-QTOF	splash10-002f-0290000000-05823663907c42ba39d2	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - salutaridinol 10V, Negative-QTOF	splash10-004i-0009000000-267f15e47e7d94e5f63a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - salutaridinol 20V, Negative-QTOF	splash10-004i-0039000000-6a148fd32f33c700176c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - salutaridinol 40V, Negative-QTOF	splash10-01x0-1091000000-eb698df300b279760e56	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - salutaridinol 10V, Positive-QTOF	splash10-001i-0009000000-35d228ab3d85d04bd5e3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - salutaridinol 20V, Positive-QTOF	splash10-001i-0039000000-5a8192c5ce7433325716	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - salutaridinol 40V, Positive-QTOF	splash10-002g-2093000000-bb438e12d35a0c730546	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - salutaridinol 10V, Negative-QTOF	splash10-004i-0009000000-48c9693a0346ebfa2d97	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - salutaridinol 20V, Negative-QTOF	splash10-004i-0039000000-ee2c248d8a92406ef098	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - salutaridinol 40V, Negative-QTOF	splash10-06tb-0091000000-aa3036a0d79ddffb64e8	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB031165

KNApSAcK ID

Not Available

Chemspider ID

547235

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Salutaridinol

METLIN ID

Not Available

PubChem Compound

630157

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

Not Available

Showing metabocard for salutaridinol (HMDB0304480)

MOL for HMDB0304480 (salutaridinol)

3D MOL for HMDB0304480 (salutaridinol)

3D SDF for HMDB0304480 (salutaridinol)

3D-SDF for HMDB0304480 (salutaridinol)

PDB for HMDB0304480 (salutaridinol)

3D PDB for HMDB0304480 (salutaridinol)

SMILES for HMDB0304480 (salutaridinol)

INCHI for HMDB0304480 (salutaridinol)

Structure for HMDB0304480 (salutaridinol)

3D Structure for HMDB0304480 (salutaridinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra