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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:55:20 UTC

Update Date

2022-03-07 02:54:19 UTC

HMDB ID

HMDB0034986

Secondary Accession Numbers

HMDB34986

Metabolite Identification

Common Name

alpha-Fernenol

Description

alpha-Fernenol, also known as iaoarborinol or α-fernenol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on alpha-Fernenol.

Structure

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


  Mrv0541 05061308402D          

 31 35  0  0  0  0            999 V2000
   -1.8573    0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    2.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    2.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2470    1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
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 30  8  1  0  0  0  0
 30 16  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 25  1  0  0  0  0
M  END

HMDB0034986
     RDKit          3D
alpha-Fernenol
 81 85  0  0  0  0  0  0  0  0999 V2000
    4.8796    2.4537   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308402D          

 31 35  0  0  0  0            999 V2000
   -1.8573    0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1957    2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034986

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC2C1(C)CCC1(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3

> <INCHI_KEY>
VWYANPOOORUCFJ-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.20254218025434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-en-17-ol

> <ALOGPS_LOGP>
7.15

> <JCHEM_LOGP>
7.3901128106666665

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553793233935345

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069708394766798

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.98079999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-isopropyl-2,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-en-17-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034986
     RDKit          3D
alpha-Fernenol
 81 85  0  0  0  0  0  0  0  0999 V2000
    4.8796    2.4537   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    1.0511    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    0.8442    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    0.0362   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -1.3986    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -1.5385    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -1.3332   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -0.0342   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725   -0.1621   -2.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.9833   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    0.8802    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524   -0.4028    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870   -0.7073    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -0.1465    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -0.8986    1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -0.8794    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    0.4100    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    0.4702   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.9061   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -0.0995   -1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655    0.5307   -2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4706    0.0951   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7820    0.4559   -1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184    0.5970    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    2.0814    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046   -0.0980    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -0.3016   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -1.0563   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -1.7987   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -1.4786    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -2.8159    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282    2.5118   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    3.0613   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    2.9982    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    0.9588    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807    1.8349    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642    0.1770    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0115    0.5541   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194    0.0431   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203   -2.1047   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -1.3790    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509   -0.6966    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -2.5200    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -2.1252   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -1.1698   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    0.3091   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    0.4810   -2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    0.9376   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.9997   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.7185    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    1.0844    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -1.4983    2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    0.2260    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -0.8799    2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    0.9462    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -0.4112    2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -1.9846    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604   -1.1256    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -1.6956    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874    1.2297    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    1.9620   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    2.3640    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510    2.5067   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -1.1765   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    0.0951   -2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032    1.6122   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004    0.0620   -3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338   -1.0237   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1136    1.1216   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348    2.2258    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936    2.6009    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429    2.4986   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589    0.2940    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601    0.1895    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7788   -1.1867    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -1.1861   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -1.6556   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -2.9036   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -3.3091    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -2.6891    2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -3.5285    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 18 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  8  4  1  0
 30 12  1  0
 30  7  1  0
 27 14  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  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      -3.467   1.466   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.712  -0.543   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.600  -0.015   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.329   0.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.851   4.212   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.273   0.406   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.481   0.246   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.232   4.282   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.987   3.515   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.021   0.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.560   0.199   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.429   4.120   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.312   4.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.931   4.165   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.391   4.188   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.772   4.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.401   0.293   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.941   0.270   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.010   0.968   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.850   1.981   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.061   2.890   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.271   1.568   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.351   1.521   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.442   2.960   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.681   2.819   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.890   1.498   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.601   2.866   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.651   1.638   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.731   1.591   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.981   2.936   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.221   2.796   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   12   20                                                       
CONECT   10   11   22                                                       
CONECT   11   10   23                                                       
CONECT   12    9   24                                                       
CONECT   13   16   21                                                       
CONECT   14   15   25                                                       
CONECT   15   14   27                                                       
CONECT   16   13   30                                                       
CONECT   17   18   28                                                       
CONECT   18   17   29                                                       
CONECT   19    1    2   20                                                  
CONECT   20    9   19   28                                                  
CONECT   21   13   22   27                                                  
CONECT   22   10   21   29                                                  
CONECT   23   11   26   27                                                  
CONECT   24   12   28   30                                                  
CONECT   25   14   26   31                                                  
CONECT   26    3    4   23   25                                             
CONECT   27    5   15   21   23                                             
CONECT   28    6   17   20   24                                             
CONECT   29    7   18   22   30                                             
CONECT   30    8   16   24   29                                             
CONECT   31   25                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0034986
HETATM    1  C1  UNL     1       4.880   2.454  -0.120  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.116   1.051   0.370  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.648   0.844   0.361  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.547   0.036  -0.509  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.892  -1.399   0.026  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.640  -1.539   0.877  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.646  -1.333  -0.207  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.099  -0.034  -0.823  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.073  -0.162  -2.379  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.143   0.983  -0.451  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.441   0.880   0.859  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.652  -0.403   1.050  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.787  -0.707   2.550  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.802  -0.146   0.865  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.731  -0.899   1.786  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.148  -0.879   1.188  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.459   0.410   0.487  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.631   0.470  -0.757  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.189   1.906  -0.966  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.279  -0.100  -1.968  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.665   0.531  -2.159  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.471   0.095  -0.981  1.00  0.00           C  
HETATM   23  O1  UNL     1      -6.782   0.456  -1.137  1.00  0.00           O  
HETATM   24  C23 UNL     1      -4.918   0.597   0.329  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.285   2.081   0.414  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.705  -0.098   1.423  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.351  -0.302  -0.475  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.769  -1.056  -1.339  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.454  -1.799  -1.059  1.00  0.00           C  
HETATM   30  C29 UNL     1       1.216  -1.479   0.187  1.00  0.00           C  
HETATM   31  C30 UNL     1       1.210  -2.816   0.990  1.00  0.00           C  
HETATM   32  H1  UNL     1       4.628   2.512  -1.187  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.840   3.061  -0.048  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.199   2.998   0.562  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.868   0.959   1.450  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.081   1.835   0.610  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.964   0.177   1.192  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.012   0.554  -0.623  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.219   0.043  -1.431  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.920  -2.105  -0.814  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.775  -1.379   0.654  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.751  -0.697   1.591  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.583  -2.520   1.374  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.846  -2.125  -0.983  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.303  -1.170  -2.707  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.164   0.309  -2.793  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.909   0.481  -2.796  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.286   0.938  -1.221  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.503   2.000  -0.570  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.714   1.718   0.907  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.161   1.084   1.674  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.145  -1.498   2.902  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.434   0.226   3.087  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.790  -0.880   2.897  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.955   0.946   1.147  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.849  -0.411   2.776  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.518  -1.985   1.858  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.860  -1.126   2.003  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.258  -1.696   0.436  1.00  0.00           H  
HETATM   60  H29 UNL     1      -3.087   1.230   1.171  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.201   1.962  -1.464  1.00  0.00           H  
HETATM   62  H31 UNL     1      -2.070   2.364   0.040  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.951   2.507  -1.497  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.478  -1.176  -1.794  1.00  0.00           H  
HETATM   65  H34 UNL     1      -2.646   0.095  -2.857  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.603   1.612  -2.295  1.00  0.00           H  
HETATM   67  H36 UNL     1      -5.100   0.062  -3.063  1.00  0.00           H  
HETATM   68  H37 UNL     1      -5.434  -1.024  -0.947  1.00  0.00           H  
HETATM   69  H38 UNL     1      -7.114   1.122  -0.514  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.235   2.226   0.967  1.00  0.00           H  
HETATM   71  H40 UNL     1      -4.494   2.601   0.983  1.00  0.00           H  
HETATM   72  H41 UNL     1      -5.443   2.499  -0.601  1.00  0.00           H  
HETATM   73  H42 UNL     1      -6.759   0.294   1.350  1.00  0.00           H  
HETATM   74  H43 UNL     1      -5.360   0.189   2.433  1.00  0.00           H  
HETATM   75  H44 UNL     1      -5.779  -1.187   1.275  1.00  0.00           H  
HETATM   76  H45 UNL     1      -1.182  -1.186  -2.362  1.00  0.00           H  
HETATM   77  H46 UNL     1       1.081  -1.656  -1.981  1.00  0.00           H  
HETATM   78  H47 UNL     1       0.236  -2.904  -1.076  1.00  0.00           H  
HETATM   79  H48 UNL     1       0.241  -3.309   0.945  1.00  0.00           H  
HETATM   80  H49 UNL     1       1.525  -2.689   2.014  1.00  0.00           H  
HETATM   81  H50 UNL     1       1.941  -3.528   0.512  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5    8   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   30   44
CONECT    8    9   10
CONECT    9   45   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   30
CONECT   13   52   53   54
CONECT   14   15   27   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   24   60
CONECT   18   19   20   27
CONECT   19   61   62   63
CONECT   20   21   64   65
CONECT   21   22   66   67
CONECT   22   23   24   68
CONECT   23   69
CONECT   24   25   26
CONECT   25   70   71   72
CONECT   26   73   74   75
CONECT   27   28   28
CONECT   28   29   76
CONECT   29   30   77   78
CONECT   30   31
CONECT   31   79   80   81
END

HMDB0034986
     RDKit          3D
alpha-Fernenol
 81 85  0  0  0  0  0  0  0  0999 V2000
    4.8796    2.4537   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    1.0511    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    0.8442    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    0.0362   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -1.3986    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -1.5385    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -1.3332   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -0.0342   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725   -0.1621   -2.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.9833   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    0.8802    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524   -0.4028    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870   -0.7073    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -0.1465    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -0.8986    1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -0.8794    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    0.4100    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    0.4702   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.9061   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -0.0995   -1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655    0.5307   -2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4706    0.0951   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7820    0.4559   -1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184    0.5970    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    2.0814    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046   -0.0980    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -0.3016   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -1.0563   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -1.7987   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -1.4786    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -2.8159    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282    2.5118   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    3.0613   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    2.9982    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    0.9588    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807    1.8349    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642    0.1770    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0115    0.5541   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194    0.0431   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203   -2.1047   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -1.3790    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509   -0.6966    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -2.5200    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -2.1252   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -1.1698   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    0.3091   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    0.4810   -2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    0.9376   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.9997   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.7185    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    1.0844    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -1.4983    2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    0.2260    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -0.8799    2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    0.9462    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -0.4112    2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -1.9846    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604   -1.1256    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -1.6956    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874    1.2297    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    1.9620   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    2.3640    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510    2.5067   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -1.1765   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    0.0951   -2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032    1.6122   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004    0.0620   -3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338   -1.0237   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1136    1.1216   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348    2.2258    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936    2.6009    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429    2.4986   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589    0.2940    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601    0.1895    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7788   -1.1867    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -1.1861   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -1.6556   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -2.9036   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -3.3091    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -2.6891    2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -3.5285    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 18 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  8  4  1  0
 30 12  1  0
 30  7  1  0
 27 14  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Fernenol	Generator
Α-fernenol	Generator
Iaoarborinol	MeSH
Isoarborinol	MeSH
3-Hydroxydiploptene, (3alpha,8beta,13beta,14alpha,17beta,18alpha,21beta)-isomer	MeSH
3-Hydroxydiploptene, (3beta,8beta,13beta,14alpha,17beta,18alpha,21beta)-isomer	MeSH
3-Hydroxydiploptene	MeSH
Arborinol	MeSH
Fernenol	MeSH
(3beta)-D:C-friedo-b':a'-neogammacer-9(11)-en-3-ol	HMDB

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

IUPAC Name

2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-en-17-ol

Traditional Name

6-isopropyl-2,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-en-17-ol

CAS Registry Number

4966-00-1

SMILES

CC(C)C1CCC2C1(C)CCC1(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC21C

InChI Identifier

InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3

InChI Key

VWYANPOOORUCFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034986)
Membrane (HMDB: HMDB0034986)

Mugwort (FooDB: FOOD00020)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	192 - 193 °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	4.1e-05 g/L	ALOGPS
logP	7.15	ALOGPS
logP	7.39	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	131.98 m³·mol⁻¹	ChemAxon
Polarizability	54.2 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	197.535	31661259
DarkChem	[M-H]-	192.954	31661259
DeepCCS	[M-2H]-	245.522	30932474
DeepCCS	[M+Na]+	220.833	30932474
AllCCS	[M+H]+	214.0	32859911
AllCCS	[M+H-H2O]+	212.2	32859911
AllCCS	[M+NH4]+	215.7	32859911
AllCCS	[M+Na]+	216.2	32859911
AllCCS	[M-H]-	211.8	32859911
AllCCS	[M+Na-2H]-	213.7	32859911
AllCCS	[M+HCOO]-	215.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Fernenol	CC(C)C1CCC2C1(C)CCC1(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC21C	2937.5	Standard polar	33892256
alpha-Fernenol	CC(C)C1CCC2C1(C)CCC1(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC21C	3363.3	Standard non polar	33892256
alpha-Fernenol	CC(C)C1CCC2C1(C)CCC1(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC21C	3420.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Fernenol,1TMS,isomer #1	CC(C)C1CCC2C1(C)CCC1(C)C3CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC21C	3440.8	Semi standard non polar	33892256
alpha-Fernenol,1TBDMS,isomer #1	CC(C)C1CCC2C1(C)CCC1(C)C3CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC21C	3663.8	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 - alpha-Fernenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-1019300000-188521d82417b9efb264	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Fernenol GC-MS (1 TMS) - 70eV, Positive	splash10-0089-1001900000-5927eea0476e01434592	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Fernenol 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 - alpha-Fernenol 10V, Positive-QTOF	splash10-0a6r-0001900000-98a8f4a6acd2ebca4806	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Fernenol 20V, Positive-QTOF	splash10-0a6r-0469800000-5957bc75369a01ce5595	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Fernenol 40V, Positive-QTOF	splash10-0udi-2669100000-d42dfdb702e72ad2b7a2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Fernenol 10V, Negative-QTOF	splash10-004i-0000900000-50115bd9c3fa485411f3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Fernenol 20V, Negative-QTOF	splash10-004i-0000900000-27909aec5a006e0c618d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Fernenol 40V, Negative-QTOF	splash10-052g-1009500000-0d204919494d67395b46	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Fernenol 10V, Positive-QTOF	splash10-004i-0002900000-c20bf87b278cd464aa27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Fernenol 20V, Positive-QTOF	splash10-056r-2029300000-108e3d5fcc42463dd865	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Fernenol 40V, Positive-QTOF	splash10-0a4r-9145000000-175f8444afcf7cbe0b25	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Fernenol 10V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Fernenol 20V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Fernenol 40V, Negative-QTOF	splash10-004i-0000900000-3cd09b6dc8003ef500e9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB013782

KNApSAcK ID

C00013680

Chemspider ID

539736

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752760

PDB ID

Not Available

ChEBI ID

175450

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for alpha-Fernenol (HMDB0034986)

MOL for HMDB0034986 (alpha-Fernenol)

3D MOL for HMDB0034986 (alpha-Fernenol)

3D SDF for HMDB0034986 (alpha-Fernenol)

3D-SDF for HMDB0034986 (alpha-Fernenol)

PDB for HMDB0034986 (alpha-Fernenol)

3D PDB for HMDB0034986 (alpha-Fernenol)

SMILES for HMDB0034986 (alpha-Fernenol)

INCHI for HMDB0034986 (alpha-Fernenol)

Structure for HMDB0034986 (alpha-Fernenol)

3D Structure for HMDB0034986 (alpha-Fernenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra