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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:46 UTC

Update Date

2022-03-07 02:52:29 UTC

HMDB ID

HMDB0030262

Secondary Accession Numbers

HMDB30262

Metabolite Identification

Common Name

Isomurrayazoline

Description

Isomurrayazoline 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. Isomurrayazoline is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, isomurrayazoline has been detected, but not quantified in, herbs and spices. This could make isomurrayazoline a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061305072D          

 25 30  0  0  0  0            999 V2000
    1.5455    2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    3.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    2.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    3.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722    3.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6647    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    3.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0599    2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    1.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939    2.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    0.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 13 22  1  0  0  0  0
 10 20  1  0  0  0  0
 12 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END

HMDB0030262
     RDKit          3D
Isomurrayazoline
 50 55  0  0  0  0  0  0  0  0999 V2000
    6.1104   -0.1608   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    0.1381   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    1.4235   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    1.7123   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    0.6862    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657   -0.6165   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.9098   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -1.4224   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -2.7521   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -3.2175   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -2.3413    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -1.0448    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -0.5755    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    0.6815    0.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    1.7135    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    2.3706    1.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    2.7768   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    1.1451    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    0.5915   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.7127   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.3521   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895   -1.7817   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -0.4815    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -0.0588    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -2.5885    0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542   -0.3065    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -1.1424   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    0.6536   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    2.2077   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.7396    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330   -1.9307   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -3.4115   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -4.2568   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    2.6528    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    3.3577    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.7199    2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503    3.6655   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    2.4208   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    3.0917   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    1.8882    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358    0.4814   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    1.3896   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -0.5774   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -1.4882   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486   -1.7232    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314   -1.2141   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706   -2.8623   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -1.1397    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799    0.3530    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    0.2084    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 21 25  1  0
  7  2  1  0
 13  8  1  0
 24 18  1  0
 14  5  1  0
 25 11  1  0
 24 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
M  END


  Mrv0541 05061305072D          

 25 30  0  0  0  0            999 V2000
    1.5455    2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    3.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    2.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    3.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722    3.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6647    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    3.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0599    2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    1.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939    2.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    0.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 13 22  1  0  0  0  0
 10 20  1  0  0  0  0
 12 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030262

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C2N3C4=C(C=CC5=C4C4CC(C)(CCC4C3(C)C)O5)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO/c1-13-5-7-18-15(11-13)14-6-8-19-20-16-12-23(4,25-19)10-9-17(16)22(2,3)24(18)21(14)20/h5-8,11,16-17H,9-10,12H2,1-4H3

> <INCHI_KEY>
SCQKOFCBSCEEQG-UHFFFAOYSA-N

> <FORMULA>
C23H25NO

> <MOLECULAR_WEIGHT>
331.4507

> <EXACT_MASS>
331.193614427

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.335900094479655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
5.341759302999999

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.886838425218124

> <JCHEM_POLAR_SURFACE_AREA>
14.16

> <JCHEM_REFRACTIVITY>
101.30729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030262
     RDKit          3D
Isomurrayazoline
 50 55  0  0  0  0  0  0  0  0999 V2000
    6.1104   -0.1608   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    0.1381   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    1.4235   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    1.7123   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    0.6862    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657   -0.6165   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.9098   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -1.4224   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -2.7521   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -3.2175   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -2.3413    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -1.0448    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -0.5755    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    0.6815    0.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    1.7135    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    2.3706    1.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    2.7768   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    1.1451    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    0.5915   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.7127   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.3521   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895   -1.7817   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -0.4815    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -0.0588    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -2.5885    0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542   -0.3065    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -1.1424   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    0.6536   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    2.2077   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.7396    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330   -1.9307   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -3.4115   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -4.2568   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    2.6528    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    3.3577    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.7199    2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503    3.6655   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    2.4208   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    3.0917   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    1.8882    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358    0.4814   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    1.3896   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -0.5774   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -1.4882   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486   -1.7232    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314   -1.2141   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706   -2.8623   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -1.1397    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799    0.3530    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    0.2084    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 21 25  1  0
  7  2  1  0
 13  8  1  0
 24 18  1  0
 14  5  1  0
 25 11  1  0
 24 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  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       2.885   3.754   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.310   5.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.954   2.646   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.804   5.606   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.939   0.631   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.366   0.054   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.449   3.018   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.725   2.156   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.874   4.498   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.367   2.526   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.939   3.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.580   1.001   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.413   4.551   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.497   7.013   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.601   6.595   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.307   2.185   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.962   5.624   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.178   4.473   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.842   3.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.442   3.755   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.394   5.218   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.807   5.637   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.880   2.763   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.684   1.325   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.390   3.382   0.000  0.00  0.00           C+0
CONECT    1    2    3   25                                                  
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    9                                                       
CONECT    5    6    8                                                       
CONECT    6    5   12                                                       
CONECT    7    3    8    9                                                  
CONECT    8    5    7   11                                                  
CONECT    9    4    7   13                                                  
CONECT   10   11   12   20                                                  
CONECT   11    8   10   13                                                  
CONECT   12    6   10   24                                                  
CONECT   13    9   11   22                                                  
CONECT   14   22                                                            
CONECT   15   22                                                            
CONECT   16   23                                                            
CONECT   17   18   21                                                       
CONECT   18   17   23                                                       
CONECT   19   20   23                                                       
CONECT   20   19   21   10                                                  
CONECT   21   17   20   22                                                  
CONECT   22   14   15   21   13                                             
CONECT   23   16   18   19   24                                             
CONECT   24   23   12                                                       
CONECT   25    1                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   60    0
END

COMPND    HMDB0030262
HETATM    1  C1  UNL     1       6.110  -0.161  -0.937  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.697   0.138  -0.586  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.257   1.423  -0.342  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.928   1.712  -0.011  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.017   0.686   0.076  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.466  -0.617  -0.172  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.770  -0.910  -0.498  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.363  -1.422  -0.015  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.043  -2.752  -0.198  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.284  -3.217  -0.052  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.284  -2.341   0.286  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.959  -1.045   0.482  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.317  -0.576   0.325  1.00  0.00           C  
HETATM   14  N1  UNL     1       0.708   0.681   0.369  1.00  0.00           N  
HETATM   15  C14 UNL     1      -0.317   1.714   0.532  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.251   2.371   1.873  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.004   2.777  -0.515  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.712   1.145   0.278  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.003   0.592  -1.073  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.733  -0.713  -1.159  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.370  -1.352  -0.011  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.790  -1.782  -0.140  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.257  -0.482   1.255  1.00  0.00           C  
HETATM   24  C23 UNL     1      -1.852  -0.059   1.251  1.00  0.00           C  
HETATM   25  O1  UNL     1      -2.649  -2.589   0.437  1.00  0.00           O  
HETATM   26  H1  UNL     1       6.654  -0.306   0.042  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.161  -1.142  -1.444  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.598   0.654  -1.473  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.999   2.208  -0.419  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.645   2.740   0.170  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.033  -1.931  -0.672  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.843  -3.411  -0.456  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.525  -4.257  -0.203  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.296   2.653   2.165  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.296   3.358   1.817  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.179   1.720   2.655  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.450   3.666  -0.026  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.753   2.421  -1.260  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.944   3.092  -1.040  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.429   1.888   0.633  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.036   0.481  -1.607  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.549   1.390  -1.636  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.539  -0.577  -1.947  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.075  -1.488  -1.660  1.00  0.00           H  
HETATM   45  H20 UNL     1      -5.349  -1.723   0.832  1.00  0.00           H  
HETATM   46  H21 UNL     1      -5.331  -1.214  -0.930  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.871  -2.862  -0.447  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.508  -1.140   2.112  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.980   0.353   1.138  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.398   0.208   2.201  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    7
CONECT    3    4   29
CONECT    4    5    5   30
CONECT    5    6   14
CONECT    6    7    7    8
CONECT    7   31
CONECT    8    9    9   13
CONECT    9   10   32
CONECT   10   11   11   33
CONECT   11   12   25
CONECT   12   13   13   24
CONECT   13   14
CONECT   14   15
CONECT   15   16   17   18
CONECT   16   34   35   36
CONECT   17   37   38   39
CONECT   18   19   24   40
CONECT   19   20   41   42
CONECT   20   21   43   44
CONECT   21   22   23   25
CONECT   22   45   46   47
CONECT   23   24   48   49
CONECT   24   50
END

HMDB0030262
     RDKit          3D
Isomurrayazoline
 50 55  0  0  0  0  0  0  0  0999 V2000
    6.1104   -0.1608   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    0.1381   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    1.4235   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    1.7123   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    0.6862    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657   -0.6165   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.9098   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -1.4224   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -2.7521   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -3.2175   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -2.3413    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -1.0448    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -0.5755    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    0.6815    0.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    1.7135    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    2.3706    1.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    2.7768   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    1.1451    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    0.5915   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.7127   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.3521   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895   -1.7817   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -0.4815    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -0.0588    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -2.5885    0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542   -0.3065    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -1.1424   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    0.6536   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    2.2077   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.7396    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330   -1.9307   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -3.4115   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -4.2568   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    2.6528    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    3.3577    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.7199    2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503    3.6655   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    2.4208   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    3.0917   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    1.8882    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358    0.4814   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    1.3896   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -0.5774   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -1.4882   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486   -1.7232    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314   -1.2141   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706   -2.8623   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -1.1397    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799    0.3530    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    0.2084    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 21 25  1  0
  7  2  1  0
 13  8  1  0
 24 18  1  0
 14  5  1  0
 25 11  1  0
 24 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅NO

Average Molecular Weight

331.4507

Monoisotopic Molecular Weight

331.193614427

IUPAC Name

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

Traditional Name

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

CAS Registry Number

85547-20-2

SMILES

CC1=CC=C2N3C4=C(C=CC5=C4C4CC(C)(CCC4C3(C)C)O5)C2=C1

InChI Identifier

InChI=1S/C23H25NO/c1-13-5-7-18-15(11-13)14-6-8-19-20-16-12-23(4,25-19)10-9-17(16)22(2,3)24(18)21(14)20/h5-8,11,16-17H,9-10,12H2,1-4H3

InChI Key

SCQKOFCBSCEEQG-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
Heteroaromatic compound
Pyrrole
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030262)

Cellular substructure

Membrane (HMDB: HMDB0030262)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030262)

Source

Endogenous

Endogenous (HMDB: HMDB0030262)

Plant

Plant (HMDB: HMDB0030262)

Exogenous

Food

Food (HMDB: HMDB0030262)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	269 - 270 °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	0.0026 g/L	ALOGPS
logP	6.27	ALOGPS
logP	5.34	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	14.16 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	101.31 m³·mol⁻¹	ChemAxon
Polarizability	39.34 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	178.113	31661259
DarkChem	[M-H]-	177.33	31661259
DeepCCS	[M+H]+	193.342	30932474
DeepCCS	[M-H]-	190.984	30932474
DeepCCS	[M-2H]-	225.028	30932474
DeepCCS	[M+Na]+	200.255	30932474
AllCCS	[M+H]+	181.9	32859911
AllCCS	[M+H-H2O]+	178.8	32859911
AllCCS	[M+NH4]+	184.8	32859911
AllCCS	[M+Na]+	185.6	32859911
AllCCS	[M-H]-	193.7	32859911
AllCCS	[M+Na-2H]-	192.9	32859911
AllCCS	[M+HCOO]-	192.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isomurrayazoline	CC1=CC=C2N3C4=C(C=CC5=C4C4CC(C)(CCC4C3(C)C)O5)C2=C1	3728.1	Standard polar	33892256
Isomurrayazoline	CC1=CC=C2N3C4=C(C=CC5=C4C4CC(C)(CCC4C3(C)C)O5)C2=C1	2674.3	Standard non polar	33892256
Isomurrayazoline	CC1=CC=C2N3C4=C(C=CC5=C4C4CC(C)(CCC4C3(C)C)O5)C2=C1	2977.4	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 - Isomurrayazoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1039000000-16c32a99787627847870	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomurrayazoline 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 - Isomurrayazoline 10V, Positive-QTOF	splash10-001i-0009000000-e1af11f5ba768338172c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomurrayazoline 20V, Positive-QTOF	splash10-001i-0009000000-7c680c33fda9141cb61c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomurrayazoline 40V, Positive-QTOF	splash10-0006-3097000000-7cd03d6db6b66d122435	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomurrayazoline 10V, Negative-QTOF	splash10-001i-0009000000-bcb789d4e6aa4645a5a3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomurrayazoline 20V, Negative-QTOF	splash10-001i-0009000000-ead38a96f23befdcb2a2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomurrayazoline 40V, Negative-QTOF	splash10-0gw0-0095000000-0e901b44a7268364065f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomurrayazoline 10V, Positive-QTOF	splash10-001i-0009000000-35af93a389987bbaf8d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomurrayazoline 20V, Positive-QTOF	splash10-001i-0009000000-35af93a389987bbaf8d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomurrayazoline 40V, Positive-QTOF	splash10-0f8c-0019000000-bbecbc6f5b0ff67063b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomurrayazoline 10V, Negative-QTOF	splash10-001i-0009000000-1e05108e34c227de397d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomurrayazoline 20V, Negative-QTOF	splash10-001i-0009000000-1e05108e34c227de397d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomurrayazoline 40V, Negative-QTOF	splash10-0gz9-0009000000-397b0530bb7d978afba2	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

FDB002088

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750989

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 Isomurrayazoline (HMDB0030262)

MOL for HMDB0030262 (Isomurrayazoline)

3D MOL for HMDB0030262 (Isomurrayazoline)

3D SDF for HMDB0030262 (Isomurrayazoline)

3D-SDF for HMDB0030262 (Isomurrayazoline)

PDB for HMDB0030262 (Isomurrayazoline)

3D PDB for HMDB0030262 (Isomurrayazoline)

SMILES for HMDB0030262 (Isomurrayazoline)

INCHI for HMDB0030262 (Isomurrayazoline)

Structure for HMDB0030262 (Isomurrayazoline)

3D Structure for HMDB0030262 (Isomurrayazoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra