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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:16:26 UTC

Update Date

2022-03-07 02:56:42 UTC

HMDB ID

HMDB0040698

Secondary Accession Numbers

HMDB40698

Metabolite Identification

Common Name

Murrayanol

Description

Murrayanol belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Murrayanol has been detected, but not quantified in, herbs and spices. This could make murrayanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Murrayanol.

Structure

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


  Mrv0541 05061312032D          

 27 29  0  0  0  0            999 V2000
   -5.6006    6.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416    7.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    3.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    5.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387    5.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    3.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936    6.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698    4.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340    1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    3.1425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  2  0  0  0  0
 16  3  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  4  1  0  0  0  0
 17 13  2  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 22 19  2  0  0  0  0
 23 14  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 24 19  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  0  0  0  0
 27 23  1  0  0  0  0
M  END

HMDB0040698
     RDKit          3D
Murrayanol
 56 58  0  0  0  0  0  0  0  0999 V2000
   -7.9210   -1.7384    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6388   -0.4219    1.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3676    0.0138    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -0.8119    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -0.3122    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.8604    0.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    0.0834   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    0.0920   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -1.2015   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -1.1585   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -1.3016   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -1.5199    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -1.2463   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690   -0.0787   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622   -0.0174   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   -0.1139   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0429   -0.2784    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764   -0.0597   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    1.2144   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    1.1417   -0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    2.3903   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    2.4290   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    1.2761   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    1.0078    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    1.8591   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471    1.3339    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184    2.2528    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813   -1.9018    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3967   -2.5079    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0108   -1.9534    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793   -1.8408    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -1.8375    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -1.3671    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -2.0147   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -0.9976   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -0.5160    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -1.9886    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -2.1562    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -1.1168   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -2.1942   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -0.2676    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517    0.8750   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    0.1038   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581   -1.1997    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413    0.5667    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147   -0.3969    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167   -1.0573   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2180    0.2874   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2317    0.6213   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    1.9987   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    3.2495   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    3.3573   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925    2.8931   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4998    2.7559   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3235    2.9669    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3430    1.6653    0.4454 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 24  5  2  0
 23  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
M  END


  Mrv0541 05061312032D          

 27 29  0  0  0  0            999 V2000
   -5.6006    6.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416    7.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    3.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    5.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387    5.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    3.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936    6.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698    4.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340    1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    3.1425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  2  0  0  0  0
 16  3  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  4  1  0  0  0  0
 17 13  2  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 22 19  2  0  0  0  0
 23 14  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 24 19  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040698

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1C)C1=C(N2)C(C\C=C(/C)CCC=C(C)C)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO2/c1-15(2)7-6-8-16(3)9-10-19-22(26)12-11-18-20-13-17(4)23(27-5)14-21(20)25-24(18)19/h7,9,11-14,25-26H,6,8,10H2,1-5H3/b16-9+

> <INCHI_KEY>
RTEIBQDXHHQYRJ-CXUHLZMHSA-N

> <FORMULA>
C24H29NO2

> <MOLECULAR_WEIGHT>
363.4926

> <EXACT_MASS>
363.219829177

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.5614612118148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-methoxy-6-methyl-9H-carbazol-2-ol

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
6.531351765666667

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.528555366001562

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.92861410757758

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8374813943626425

> <JCHEM_POLAR_SURFACE_AREA>
45.25

> <JCHEM_REFRACTIVITY>
115.0029

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-methoxy-6-methyl-9H-carbazol-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040698
     RDKit          3D
Murrayanol
 56 58  0  0  0  0  0  0  0  0999 V2000
   -7.9210   -1.7384    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6388   -0.4219    1.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3676    0.0138    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -0.8119    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -0.3122    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.8604    0.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    0.0834   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    0.0920   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -1.2015   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -1.1585   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -1.3016   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -1.5199    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -1.2463   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690   -0.0787   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622   -0.0174   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   -0.1139   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0429   -0.2784    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764   -0.0597   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    1.2144   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    1.1417   -0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    2.3903   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    2.4290   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    1.2761   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    1.0078    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    1.8591   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471    1.3339    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184    2.2528    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813   -1.9018    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3967   -2.5079    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0108   -1.9534    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793   -1.8408    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -1.8375    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -1.3671    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -2.0147   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -0.9976   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -0.5160    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -1.9886    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -2.1562    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -1.1168   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -2.1942   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -0.2676    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517    0.8750   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    0.1038   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581   -1.1997    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413    0.5667    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147   -0.3969    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167   -1.0573   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2180    0.2874   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2317    0.6213   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    1.9987   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    3.2495   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    3.3573   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925    2.8931   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4998    2.7559   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3235    2.9669    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3430    1.6653    0.4454 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 24  5  2  0
 23  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  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     -10.454  12.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.918  13.245   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.953   9.675   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.564   1.527   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.992   5.921   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.966  10.315   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.472  10.635   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.490   8.851   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.508   7.066   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.001   6.746   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.574   2.352   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.080   2.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.027   2.352   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.979   5.281   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.948  12.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.984   8.530   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.534   2.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.543   3.496   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.526   5.281   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.997   3.496   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.473   4.961   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.556   4.137   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.009   4.137   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.019   4.961   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.227   5.866   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -5.062   4.457   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.516   4.457   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   27                                                            
CONECT    6    7    8                                                       
CONECT    7    6   15                                                       
CONECT    8    6   16                                                       
CONECT    9   10   16                                                       
CONECT   10    9   19                                                       
CONECT   11   12   18                                                       
CONECT   12   11   22                                                       
CONECT   13   17   20                                                       
CONECT   14   21   23                                                       
CONECT   15    1    2    7                                                  
CONECT   16    3    8    9                                                  
CONECT   17    4   13   23                                                  
CONECT   18   11   20   24                                                  
CONECT   19   10   22   24                                                  
CONECT   20   13   18   21                                                  
CONECT   21   14   20   25                                                  
CONECT   22   12   19   26                                                  
CONECT   23   14   17   27                                                  
CONECT   24   18   19   25                                                  
CONECT   25   21   24                                                       
CONECT   26   22                                                            
CONECT   27    5   23                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0040698
HETATM    1  C1  UNL     1      -7.921  -1.738   1.435  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.639  -0.422   1.031  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.368   0.014   0.696  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.284  -0.812   0.735  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.043  -0.312   0.389  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.815  -0.860   0.331  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.942   0.083  -0.072  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.571   0.092  -0.304  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.157  -1.201  -0.064  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.461  -1.158  -0.730  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.588  -1.302  -0.088  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.661  -1.520   1.367  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.889  -1.246  -0.855  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.669  -0.079  -0.266  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.962  -0.017  -0.991  1.00  0.00           C  
HETATM   16  C14 UNL     1       7.085  -0.114  -0.317  1.00  0.00           C  
HETATM   17  C15 UNL     1       7.043  -0.278   1.146  1.00  0.00           C  
HETATM   18  C16 UNL     1       8.376  -0.060  -1.025  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.105   1.214  -0.721  1.00  0.00           C  
HETATM   20  O2  UNL     1       1.477   1.142  -0.931  1.00  0.00           O  
HETATM   21  C18 UNL     1      -0.602   2.390  -0.921  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.962   2.429  -0.704  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.597   1.276  -0.285  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.928   1.008   0.012  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.007   1.859  -0.035  1.00  0.00           C  
HETATM   26  C23 UNL     1      -6.247   1.334   0.318  1.00  0.00           C  
HETATM   27  C24 UNL     1      -7.418   2.253   0.268  1.00  0.00           C  
HETATM   28  H1  UNL     1      -7.581  -1.902   2.471  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.397  -2.508   0.800  1.00  0.00           H  
HETATM   30  H3  UNL     1      -9.011  -1.953   1.352  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.379  -1.841   1.030  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.537  -1.837   0.547  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.290  -1.367   1.016  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.503  -2.015  -0.449  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.464  -0.998  -1.849  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.721  -0.516   1.877  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.663  -1.989   1.619  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.869  -2.156   1.771  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.681  -1.117  -1.938  1.00  0.00           H  
HETATM   40  H13 UNL     1       4.401  -2.194  -0.714  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.763  -0.268   0.800  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.152   0.875  -0.406  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.981   0.104  -2.072  1.00  0.00           H  
HETATM   44  H17 UNL     1       6.458  -1.200   1.436  1.00  0.00           H  
HETATM   45  H18 UNL     1       6.441   0.567   1.596  1.00  0.00           H  
HETATM   46  H19 UNL     1       8.015  -0.397   1.631  1.00  0.00           H  
HETATM   47  H20 UNL     1       8.617  -1.057  -1.497  1.00  0.00           H  
HETATM   48  H21 UNL     1       9.218   0.287  -0.380  1.00  0.00           H  
HETATM   49  H22 UNL     1       8.232   0.621  -1.907  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.938   1.999  -1.238  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.034   3.249  -1.250  1.00  0.00           H  
HETATM   52  H25 UNL     1      -2.530   3.357  -0.861  1.00  0.00           H  
HETATM   53  H26 UNL     1      -4.893   2.893  -0.335  1.00  0.00           H  
HETATM   54  H27 UNL     1      -7.500   2.756  -0.723  1.00  0.00           H  
HETATM   55  H28 UNL     1      -7.324   2.967   1.114  1.00  0.00           H  
HETATM   56  H29 UNL     1      -8.343   1.665   0.445  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6   24   24
CONECT    6    7   32
CONECT    7    8    8   23
CONECT    8    9   19
CONECT    9   10   33   34
CONECT   10   11   11   35
CONECT   11   12   13
CONECT   12   36   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   16   43
CONECT   16   17   18
CONECT   17   44   45   46
CONECT   18   47   48   49
CONECT   19   20   21   21
CONECT   20   50
CONECT   21   22   51
CONECT   22   23   23   52
CONECT   23   24
CONECT   24   25
CONECT   25   26   26   53
CONECT   26   27
CONECT   27   54   55   56
END

HMDB0040698
     RDKit          3D
Murrayanol
 56 58  0  0  0  0  0  0  0  0999 V2000
   -7.9210   -1.7384    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6388   -0.4219    1.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3676    0.0138    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -0.8119    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -0.3122    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.8604    0.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    0.0834   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    0.0920   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -1.2015   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -1.1585   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -1.3016   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -1.5199    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -1.2463   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690   -0.0787   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622   -0.0174   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   -0.1139   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0429   -0.2784    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764   -0.0597   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    1.2144   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    1.1417   -0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    2.3903   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    2.4290   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    1.2761   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    1.0078    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    1.8591   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471    1.3339    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184    2.2528    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813   -1.9018    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3967   -2.5079    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0108   -1.9534    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793   -1.8408    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -1.8375    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -1.3671    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -2.0147   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -0.9976   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -0.5160    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -1.9886    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -2.1562    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -1.1168   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -2.1942   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -0.2676    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517    0.8750   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    0.1038   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581   -1.1997    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413    0.5667    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147   -0.3969    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167   -1.0573   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2180    0.2874   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2317    0.6213   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    1.9987   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    3.2495   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    3.3573   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925    2.8931   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4998    2.7559   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3235    2.9669    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3430    1.6653    0.4454 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 24  5  2  0
 23  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Murrayanol?	HMDB

Chemical Formula

C₂₄H₂₉NO₂

Average Molecular Weight

363.4926

Monoisotopic Molecular Weight

363.219829177

IUPAC Name

1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-methoxy-6-methyl-9H-carbazol-2-ol

Traditional Name

1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-methoxy-6-methyl-9H-carbazol-2-ol

CAS Registry Number

144525-81-5

SMILES

COC1=CC2=C(C=C1C)C1=C(N2)C(C\C=C(/C)CCC=C(C)C)=C(O)C=C1

InChI Identifier

InChI=1S/C24H29NO2/c1-15(2)7-6-8-16(3)9-10-19-22(26)12-11-18-20-13-17(4)23(27-5)14-21(20)25-24(18)19/h7,9,11-14,25-26H,6,8,10H2,1-5H3/b16-9+

InChI Key

RTEIBQDXHHQYRJ-CXUHLZMHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Aromatic monoterpenoid
Hydroxyindole
Monoterpenoid
Indole
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Ether
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen 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: HMDB0040698)

Membrane (HMDB: HMDB0040698)
Cell membrane (HMDB: HMDB0040698)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040698)

Source

Exogenous

Food

Food (HMDB: HMDB0040698)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040698)

Not Available

Nutrient (HMDB: HMDB0040698)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	161 °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	0.0004 g/L	ALOGPS
logP	6.78	ALOGPS
logP	6.53	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	45.25 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115 m³·mol⁻¹	ChemAxon
Polarizability	43.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.641	31661259
DarkChem	[M-H]-	192.015	31661259
DeepCCS	[M+H]+	196.775	30932474
DeepCCS	[M-H]-	194.417	30932474
DeepCCS	[M-2H]-	228.013	30932474
DeepCCS	[M+Na]+	203.241	30932474
AllCCS	[M+H]+	194.1	32859911
AllCCS	[M+H-H2O]+	191.2	32859911
AllCCS	[M+NH4]+	196.8	32859911
AllCCS	[M+Na]+	197.6	32859911
AllCCS	[M-H]-	191.0	32859911
AllCCS	[M+Na-2H]-	190.7	32859911
AllCCS	[M+HCOO]-	190.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Murrayanol	COC1=CC2=C(C=C1C)C1=C(N2)C(C\C=C(/C)CCC=C(C)C)=C(O)C=C1	4273.1	Standard polar	33892256
Murrayanol	COC1=CC2=C(C=C1C)C1=C(N2)C(C\C=C(/C)CCC=C(C)C)=C(O)C=C1	3169.2	Standard non polar	33892256
Murrayanol	COC1=CC2=C(C=C1C)C1=C(N2)C(C\C=C(/C)CCC=C(C)C)=C(O)C=C1	3357.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Murrayanol,1TMS,isomer #1	COC1=CC2=C(C=C1C)C1=CC=C(O[Si](C)(C)C)C(C/C=C(\C)CCC=C(C)C)=C1[NH]2	3342.5	Semi standard non polar	33892256
Murrayanol,1TMS,isomer #2	COC1=CC2=C(C=C1C)C1=CC=C(O)C(C/C=C(\C)CCC=C(C)C)=C1N2[Si](C)(C)C	3310.8	Semi standard non polar	33892256
Murrayanol,2TMS,isomer #1	COC1=CC2=C(C=C1C)C1=CC=C(O[Si](C)(C)C)C(C/C=C(\C)CCC=C(C)C)=C1N2[Si](C)(C)C	3263.4	Semi standard non polar	33892256
Murrayanol,2TMS,isomer #1	COC1=CC2=C(C=C1C)C1=CC=C(O[Si](C)(C)C)C(C/C=C(\C)CCC=C(C)C)=C1N2[Si](C)(C)C	3049.2	Standard non polar	33892256
Murrayanol,1TBDMS,isomer #1	COC1=CC2=C(C=C1C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C/C=C(\C)CCC=C(C)C)=C1[NH]2	3553.8	Semi standard non polar	33892256
Murrayanol,1TBDMS,isomer #2	COC1=CC2=C(C=C1C)C1=CC=C(O)C(C/C=C(\C)CCC=C(C)C)=C1N2[Si](C)(C)C(C)(C)C	3455.2	Semi standard non polar	33892256
Murrayanol,2TBDMS,isomer #1	COC1=CC2=C(C=C1C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C/C=C(\C)CCC=C(C)C)=C1N2[Si](C)(C)C(C)(C)C	3610.1	Semi standard non polar	33892256
Murrayanol,2TBDMS,isomer #1	COC1=CC2=C(C=C1C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C/C=C(\C)CCC=C(C)C)=C1N2[Si](C)(C)C(C)(C)C	3423.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Murrayanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-6395000000-70e77d49a47c000cc795	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murrayanol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-5109600000-dbdf8cc395e23724a4f3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murrayanol 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 - Murrayanol 10V, Positive-QTOF	splash10-03di-0119000000-c43f705888756af726dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanol 20V, Positive-QTOF	splash10-07i6-6594000000-0af7728ea12d5e624f5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanol 40V, Positive-QTOF	splash10-066r-9121000000-360af102eed9adb2ccb1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanol 10V, Negative-QTOF	splash10-03di-0009000000-491a83dfb99e0f965784	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanol 20V, Negative-QTOF	splash10-03di-0009000000-bfa68556170b4f826fbd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanol 40V, Negative-QTOF	splash10-015a-0569000000-d75114f92569f8c13c40	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanol 10V, Positive-QTOF	splash10-03di-0029000000-c9f0b0ee2fa9d37018c2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanol 20V, Positive-QTOF	splash10-0006-1090000000-eaa236c87e2d25db6d6b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanol 40V, Positive-QTOF	splash10-00fr-2090000000-58a510e27aa27c7cf491	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanol 10V, Negative-QTOF	splash10-03di-0009000000-e1c03cdbbc9f7bb7497c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanol 20V, Negative-QTOF	splash10-03di-0039000000-4a2394729754cbedeedf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanol 40V, Negative-QTOF	splash10-03di-0169000000-991056ca9978159071e3	2021-09-25	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

FDB020500

KNApSAcK ID

C00004833

Chemspider ID

8151562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9975970

PDB ID

Not Available

ChEBI ID

174857

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 Murrayanol (HMDB0040698)

MOL for HMDB0040698 (Murrayanol)

3D MOL for HMDB0040698 (Murrayanol)

3D SDF for HMDB0040698 (Murrayanol)

3D-SDF for HMDB0040698 (Murrayanol)

PDB for HMDB0040698 (Murrayanol)

3D PDB for HMDB0040698 (Murrayanol)

SMILES for HMDB0040698 (Murrayanol)

INCHI for HMDB0040698 (Murrayanol)

Structure for HMDB0040698 (Murrayanol)

3D Structure for HMDB0040698 (Murrayanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra