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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:10:29 UTC

Update Date

2022-03-07 02:55:56 UTC

HMDB ID

HMDB0038827

Secondary Accession Numbers

HMDB38827

Metabolite Identification

Common Name

Murrayazolinol

Description

Murrayazolinol belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. Murrayazolinol has been detected, but not quantified in, herbs and spices. This could make murrayazolinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Murrayazolinol.

Structure

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


  Mrv0541 05061310412D          

 26 31  0  0  0  0            999 V2000
    4.9161   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717    3.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    3.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    2.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    3.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918    3.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777    2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    2.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437    2.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0848    1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    3.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    2.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8268    2.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608    0.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  2  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 21 19  2  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 16  1  0  0  0  0
 23  4  1  0  0  0  0
 23 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
M  END

HMDB0038827
     RDKit          3D
Murrayazolinol
 51 56  0  0  0  0  0  0  0  0999 V2000
   -1.8556    3.9180   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    2.7672   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    2.9478   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    1.8601   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    1.5641   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    2.3917    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    1.8346    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    0.4547    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246   -0.3500    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    0.1422   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -0.4171   -0.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    0.6295   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    0.5184   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    1.5103   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    1.1129   -0.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -0.2453   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903   -0.4233   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -1.0889   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -0.8619   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -1.5116    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -1.9847    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.7056    1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    0.2384    1.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562   -1.7844   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -2.5459    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -2.4962   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    4.1122   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    3.6333   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    4.7944   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    3.9082   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    3.4613   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299    2.4844    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0961    0.0176    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -1.4441    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -1.4587   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113    0.3359   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407   -0.2604    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -2.1270   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.6140   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.1330   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -0.5787    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -2.2911    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -2.7869    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -1.0867    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    0.1351    2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -3.1847    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -1.9038    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -3.2751    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -3.3079   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -3.0644   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -1.8411   -2.1657 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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 14  2  2  0
 22 16  1  0
 12  4  1  0
 19 13  1  0
 10  5  1  0
 24 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
M  END


  Mrv0541 05061310412D          

 26 31  0  0  0  0            999 V2000
    4.9161   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717    3.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    3.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    2.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    3.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918    3.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777    2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    2.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437    2.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0848    1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    3.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    2.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8268    2.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608    0.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  2  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 21 19  2  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 16  1  0  0  0  0
 23  4  1  0  0  0  0
 23 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038827

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C3N(C4=CC=CC=C24)C(C)(C)C2CC(O)C4(C)CC2C3=C1O4

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO2/c1-12-9-14-13-7-5-6-8-17(13)24-20(14)19-15-11-23(4,26-21(12)19)18(25)10-16(15)22(24,2)3/h5-9,15-16,18,25H,10-11H2,1-4H3

> <INCHI_KEY>
SIYXICWJEWHFMI-UHFFFAOYSA-N

> <FORMULA>
C23H25NO2

> <MOLECULAR_WEIGHT>
347.4501

> <EXACT_MASS>
347.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.741103539432814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.1²,¹⁷.0⁵,²⁰.0⁶,¹¹.0¹⁴,¹⁹]henicosa-1,3,5(20),6,8,10-hexaen-16-ol

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.2668556959999995

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.970467017647923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.249117726480799

> <JCHEM_POLAR_SURFACE_AREA>
34.39

> <JCHEM_REFRACTIVITY>
102.66879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.1²,¹⁷.0⁵,²⁰.0⁶,¹¹.0¹⁴,¹⁹]henicosa-1,3,5(20),6,8,10-hexaen-16-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038827
     RDKit          3D
Murrayazolinol
 51 56  0  0  0  0  0  0  0  0999 V2000
   -1.8556    3.9180   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    2.7672   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    2.9478   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    1.8601   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    1.5641   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    2.3917    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    1.8346    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    0.4547    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246   -0.3500    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    0.1422   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -0.4171   -0.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    0.6295   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    0.5184   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    1.5103   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    1.1129   -0.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -0.2453   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903   -0.4233   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -1.0889   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -0.8619   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -1.5116    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -1.9847    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.7056    1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    0.2384    1.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562   -1.7844   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -2.5459    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -2.4962   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    4.1122   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    3.6333   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    4.7944   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    3.9082   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    3.4613   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299    2.4844    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0961    0.0176    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -1.4441    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -1.4587   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113    0.3359   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407   -0.2604    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -2.1270   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.6140   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.1330   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -0.5787    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -2.2911    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -2.7869    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -1.0867    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    0.1351    2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -3.1847    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -1.9038    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -3.2751    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -3.3079   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -3.0644   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -1.8411   -2.1657 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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 14  2  2  0
 22 16  1  0
 12  4  1  0
 19 13  1  0
 10  5  1  0
 24 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  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       9.177  -1.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.467   7.026   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.571   6.608   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.277   2.198   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.957   3.814   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.382   5.294   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.027   2.706   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.877   5.666   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.310   0.616   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.931   5.637   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.812   3.220   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.857   0.217   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.521   3.078   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.825   2.131   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.412   3.768   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.364   5.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.946   4.558   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.148   4.486   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.492   2.643   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.997   3.129   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.132   1.229   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.777   5.650   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.850   2.776   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       7.544   4.626   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      14.610   4.970   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      11.873   1.338   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   13                                                       
CONECT    8    6   17                                                       
CONECT    9   12   14                                                       
CONECT   10   16   18                                                       
CONECT   11   15   23                                                       
CONECT   12    1    9   21                                                  
CONECT   13    7   14   17                                                  
CONECT   14    9   13   20                                                  
CONECT   15   11   16   19                                                  
CONECT   16   10   15   22                                                  
CONECT   17    8   13   24                                                  
CONECT   18   10   23   25                                                  
CONECT   19   15   20   21                                                  
CONECT   20   14   19   24                                                  
CONECT   21   12   19   26                                                  
CONECT   22    2    3   16   24                                             
CONECT   23    4   11   18   26                                             
CONECT   24   17   20   22                                                  
CONECT   25   18                                                            
CONECT   26   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

COMPND    HMDB0038827
HETATM    1  C1  UNL     1      -1.856   3.918  -0.511  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.948   2.767  -0.476  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.468   2.948  -0.388  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.338   1.860  -0.342  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.665   1.564  -0.126  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.730   2.392   0.013  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.971   1.835   0.236  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.134   0.455   0.318  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.025  -0.350   0.171  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.768   0.142  -0.052  1.00  0.00           C  
HETATM   11  N1  UNL     1       1.578  -0.417  -0.212  1.00  0.00           N  
HETATM   12  C11 UNL     1       0.742   0.630  -0.394  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.594   0.518  -0.494  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.503   1.510  -0.524  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.863   1.113  -0.567  1.00  0.00           O  
HETATM   16  C14 UNL     1      -3.103  -0.245  -0.063  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.590  -0.423  -0.056  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.416  -1.089  -1.157  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.997  -0.862  -0.893  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.416  -1.512   0.406  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.556  -1.985   1.071  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.507  -0.706   1.185  1.00  0.00           C  
HETATM   23  O2  UNL     1      -1.776   0.238   1.847  1.00  0.00           O  
HETATM   24  C21 UNL     1       0.956  -1.784  -0.023  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.780  -2.546   0.995  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.092  -2.496  -1.338  1.00  0.00           C  
HETATM   27  H1  UNL     1      -2.116   4.112  -1.581  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.831   3.633  -0.032  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.428   4.794  -0.002  1.00  0.00           H  
HETATM   30  H4  UNL     1       0.906   3.908  -0.353  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.564   3.461  -0.057  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.830   2.484   0.348  1.00  0.00           H  
HETATM   33  H7  UNL     1       6.096   0.018   0.491  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.076  -1.444   0.228  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.888  -1.459  -0.318  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.111   0.336  -0.670  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.941  -0.260   0.992  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.701  -2.127  -1.148  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.655  -0.614  -2.156  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.357  -1.133  -1.777  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.151  -0.579   1.156  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.458  -2.291   2.148  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.169  -2.787   0.621  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.287  -1.087   1.932  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.816   0.135   2.831  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.044  -3.185   1.565  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.261  -1.904   1.734  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.465  -3.275   0.511  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.885  -3.308  -1.283  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.177  -3.064  -1.639  1.00  0.00           H  
HETATM   51  H25 UNL     1       1.480  -1.841  -2.166  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   14   14
CONECT    3    4    4   30
CONECT    4    5   12
CONECT    5    6    6   10
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11
CONECT   11   12   24
CONECT   12   13   13
CONECT   13   14   19
CONECT   14   15
CONECT   15   16
CONECT   16   17   18   22
CONECT   17   35   36   37
CONECT   18   19   38   39
CONECT   19   20   40
CONECT   20   21   24   41
CONECT   21   22   42   43
CONECT   22   23   44
CONECT   23   45
CONECT   24   25   26
CONECT   25   46   47   48
CONECT   26   49   50   51
END

HMDB0038827
     RDKit          3D
Murrayazolinol
 51 56  0  0  0  0  0  0  0  0999 V2000
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   -0.9479    2.7672   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    2.9478   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    1.8601   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    1.5641   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    2.3917    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    1.8346    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    0.4547    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246   -0.3500    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    0.1422   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -0.4171   -0.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    0.6295   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    0.5184   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    1.5103   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    1.1129   -0.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -0.2453   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903   -0.4233   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -1.0889   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -0.8619   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -1.5116    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7761    0.2384    1.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7803   -2.5459    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8878   -1.4587   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113    0.3359   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407   -0.2604    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -2.1270   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.6140   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.1330   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -0.5787    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1690   -2.7869    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -1.0867    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4799   -1.8411   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 35  1  0
 17 36  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅NO₂

Average Molecular Weight

347.4501

Monoisotopic Molecular Weight

347.188529049

IUPAC Name

3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.1²,¹⁷.0⁵,²⁰.0⁶,¹¹.0¹⁴,¹⁹]henicosa-1,3,5(20),6,8,10-hexaen-16-ol

Traditional Name

3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.1²,¹⁷.0⁵,²⁰.0⁶,¹¹.0¹⁴,¹⁹]henicosa-1,3,5(20),6,8,10-hexaen-16-ol

CAS Registry Number

125287-09-4

SMILES

CC1=CC2=C3N(C4=CC=CC=C24)C(C)(C)C2CC(O)C4(C)CC2C3=C1O4

InChI Identifier

InChI=1S/C23H25NO2/c1-12-9-14-13-7-5-6-8-17(13)24-20(14)19-15-11-23(4,26-21(12)19)18(25)10-16(15)22(24,2)3/h5-9,15-16,18,25H,10-11H2,1-4H3

InChI Key

SIYXICWJEWHFMI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Phenanthridines and derivatives

Alternative Parents

Substituents

Phenanthridine
Carbazole
Chromane
Benzopyran
1-benzopyran
Indole
Indole or derivatives
Alkyl aryl ether
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Pyrrole
Secondary alcohol
Oxacycle
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038827)
Cell membrane (HMDB: HMDB0038827)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038827)

Source

Exogenous

Exogenous (HMDB: HMDB0038827)

Food

Food (HMDB: HMDB0038827)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038827)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038827)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	290 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0065 g/L	ALOGPS
logP	4.78	ALOGPS
logP	4.27	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	34.39 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	102.67 m³·mol⁻¹	ChemAxon
Polarizability	39.74 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.338	31661259
DarkChem	[M-H]-	179.119	31661259
DeepCCS	[M-2H]-	215.642	30932474
DeepCCS	[M+Na]+	190.87	30932474
AllCCS	[M+H]+	184.6	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	187.4	32859911
AllCCS	[M+Na]+	188.1	32859911
AllCCS	[M-H]-	196.5	32859911
AllCCS	[M+Na-2H]-	195.9	32859911
AllCCS	[M+HCOO]-	195.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.4 minutes	32390414
Predicted by Siyang on May 30, 2022	17.6166 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2812.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	510.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	225.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	226.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	922.1 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	786.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	79.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1316.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	625.6 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	1813.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	516.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	458.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	264.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	299.8 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Murrayazolinol	CC1=CC2=C3N(C4=CC=CC=C24)C(C)(C)C2CC(O)C4(C)CC2C3=C1O4	3921.0	Standard polar	33892256
Murrayazolinol	CC1=CC2=C3N(C4=CC=CC=C24)C(C)(C)C2CC(O)C4(C)CC2C3=C1O4	2861.9	Standard non polar	33892256
Murrayazolinol	CC1=CC2=C3N(C4=CC=CC=C24)C(C)(C)C2CC(O)C4(C)CC2C3=C1O4	3154.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Murrayazolinol,1TMS,isomer #1	CC1=C2OC3(C)CC4C2=C2C(=C1)C1=CC=CC=C1N2C(C)(C)C4CC3O[Si](C)(C)C	3256.7	Semi standard non polar	33892256
Murrayazolinol,1TBDMS,isomer #1	CC1=C2OC3(C)CC4C2=C2C(=C1)C1=CC=CC=C1N2C(C)(C)C4CC3O[Si](C)(C)C(C)(C)C	3444.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Murrayazolinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1009000000-d98874edbac77c01b9e3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murrayazolinol GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-9004500000-fd11b307763e6113d798	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murrayazolinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murrayazolinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayazolinol 10V, Positive-QTOF	splash10-0002-0009000000-35ed5876bdeee9bc5409	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayazolinol 20V, Positive-QTOF	splash10-0002-0009000000-423acd4dc4adc94381d7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayazolinol 40V, Positive-QTOF	splash10-03e9-0129000000-7e95290d118a783bc22f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayazolinol 10V, Negative-QTOF	splash10-0002-0009000000-c0b80cbb86c90887d132	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayazolinol 20V, Negative-QTOF	splash10-0002-0009000000-af3268e7edb7b39d358c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayazolinol 40V, Negative-QTOF	splash10-03gl-0069000000-6389c09012c0e84732a6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayazolinol 10V, Negative-QTOF	splash10-0002-0009000000-05ac4a26ff2e3947323e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayazolinol 20V, Negative-QTOF	splash10-0002-0009000000-05ac4a26ff2e3947323e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayazolinol 40V, Negative-QTOF	splash10-0006-0009000000-6bba9bd57e4d00b6416e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayazolinol 10V, Positive-QTOF	splash10-0002-0009000000-ab67125844443fd5f194	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayazolinol 20V, Positive-QTOF	splash10-0002-0009000000-ab67125844443fd5f194	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayazolinol 40V, Positive-QTOF	splash10-0002-0009000000-8a19c29efe9c8c34fa27	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018257

KNApSAcK ID

C00024742

Chemspider ID

156922

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

180314

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Murrayazolinol (HMDB0038827)

MOL for HMDB0038827 (Murrayazolinol)

3D MOL for HMDB0038827 (Murrayazolinol)

3D SDF for HMDB0038827 (Murrayazolinol)

3D-SDF for HMDB0038827 (Murrayazolinol)

PDB for HMDB0038827 (Murrayazolinol)

3D PDB for HMDB0038827 (Murrayazolinol)

SMILES for HMDB0038827 (Murrayazolinol)

INCHI for HMDB0038827 (Murrayazolinol)

Structure for HMDB0038827 (Murrayazolinol)

3D Structure for HMDB0038827 (Murrayazolinol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra