Hmdb loader

Showing metabocard for Cadin-9-en-1-ol (HMDB0302332)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:58:23 UTC
Update Date2021-09-23 16:58:23 UTC
HMDB IDHMDB0302332
Secondary Accession NumbersNone
Metabolite Identification
Common NameCadin-9-en-1-ol
DescriptionCadin-9-en-1-ol is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Cadin-9-en-1-ol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cadin-9-en-1-ol can be found in mugwort, which makes cadin-9-en-1-ol a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302332 (Cadin-9-en-1-ol)


  Mrv0541 02241212592D          

 16 17  0  0  0  0            999 V2000
   -2.4161   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302332 (Cadin-9-en-1-ol)

HMDB0302332
     RDKit          3D
Cadin-9-en-1-ol
 42 43  0  0  0  0  0  0  0  0999 V2000
    1.1175    3.3655   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    2.2304   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    2.4443   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    1.3543    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795    0.0232   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -0.9366   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -2.3395   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.8604    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -0.1968    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -1.5294   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -1.5421    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.7169   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.2946    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    0.9530    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.8600   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    0.5529   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    4.2104   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887    3.0877   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    3.7834    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    3.4608   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024    1.5764   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    1.1598    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.1133   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -0.5360   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -2.4928   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -2.7438   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829   -3.0255    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -1.7744    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.7821    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    0.0174    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -0.0357    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -2.3696    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -1.5949   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -2.3948    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -0.7535   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -2.2919   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -2.2531   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -0.2763    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -0.3744    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    1.8093    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    1.1183   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    0.9947   -1.9992 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  2  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
M  END
Download

3D SDF for HMDB0302332 (Cadin-9-en-1-ol)


  Mrv0541 02241212592D          

 16 17  0  0  0  0            999 V2000
   -2.4161   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302332

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CC=C(C)C2(O)CCC(C)CC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h5,10-11,13-14,16H,6-9H2,1-4H3

> <INCHI_KEY>
MFNUNCDPCGAKMB-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.763881006461816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dimethyl-8-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-ol

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.772581144

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5087404259993028

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.1995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-4,7-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalen-4a-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302332 (Cadin-9-en-1-ol)

HMDB0302332
     RDKit          3D
Cadin-9-en-1-ol
 42 43  0  0  0  0  0  0  0  0999 V2000
    1.1175    3.3655   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    2.2304   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    2.4443   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    1.3543    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795    0.0232   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -0.9366   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -2.3395   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.8604    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -0.1968    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -1.5294   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -1.5421    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.7169   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.2946    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    0.9530    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.8600   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    0.5529   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    4.2104   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887    3.0877   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    3.7834    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    3.4608   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024    1.5764   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    1.1598    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.1133   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -0.5360   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -2.4928   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -2.7438   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829   -3.0255    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -1.7744    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.7821    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    0.0174    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -0.0357    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -2.3696    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -1.5949   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -2.3948    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -0.7535   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -2.2919   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -2.2531   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -0.2763    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -0.3744    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    1.8093    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    1.1183   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    0.9947   -1.9992 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  2  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
M  END
Download

PDB for HMDB0302332 (Cadin-9-en-1-ol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.510  -0.275   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.844  -1.045   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.844  -2.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.510  -3.355   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.176  -2.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.176  -1.045   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.843  -0.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.843  -3.355   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.509  -2.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.509  -1.045   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.177  -3.355   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.176   0.495   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.843  -4.895   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.843   1.265   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.176  -5.665   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.509  -5.665   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   12                                             
CONECT    7    6   10   14                                                  
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    7    9                                                       
CONECT   11    3                                                            
CONECT   12    6                                                            
CONECT   13    8   15   16                                                  
CONECT   14    7                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0302332 (Cadin-9-en-1-ol)

COMPND    HMDB0302332
HETATM    1  C1  UNL     1       1.117   3.365  -0.588  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.216   2.230  -0.331  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.057   2.444  -0.079  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.995   1.354   0.182  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.479   0.023  -0.429  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.572  -0.937  -0.100  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.393  -2.340  -0.573  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.007  -0.860   1.351  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.156  -0.197   0.196  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.487  -1.529  -0.108  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.917  -1.542   0.431  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.929  -1.717  -0.676  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.224  -0.295   1.223  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.077   0.953   0.422  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.792   0.860  -0.368  1.00  0.00           C  
HETATM   16  O1  UNL     1       0.996   0.553  -1.708  1.00  0.00           O  
HETATM   17  H1  UNL     1       0.609   4.210  -1.094  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.989   3.088  -1.243  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.579   3.783   0.335  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.415   3.461  -0.065  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.002   1.576  -0.163  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.992   1.160   1.282  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.434   0.113  -1.540  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.474  -0.536  -0.664  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.639  -2.493  -1.351  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.348  -2.744  -1.045  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.283  -3.025   0.317  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.594  -1.774   1.555  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.153  -0.782   2.047  1.00  0.00           H  
HETATM   30  H14 UNL     1      -3.666   0.017   1.514  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.239  -0.036   1.287  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.013  -2.370   0.372  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.565  -1.595  -1.219  1.00  0.00           H  
HETATM   34  H18 UNL     1       2.082  -2.395   1.143  1.00  0.00           H  
HETATM   35  H19 UNL     1       3.322  -0.754  -1.062  1.00  0.00           H  
HETATM   36  H20 UNL     1       2.483  -2.292  -1.530  1.00  0.00           H  
HETATM   37  H21 UNL     1       3.809  -2.253  -0.270  1.00  0.00           H  
HETATM   38  H22 UNL     1       1.603  -0.276   2.131  1.00  0.00           H  
HETATM   39  H23 UNL     1       3.274  -0.374   1.552  1.00  0.00           H  
HETATM   40  H24 UNL     1       2.077   1.809   1.129  1.00  0.00           H  
HETATM   41  H25 UNL     1       2.930   1.118  -0.265  1.00  0.00           H  
HETATM   42  H26 UNL     1       1.835   0.995  -1.999  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   15
CONECT    3    4   20
CONECT    4    5   21   22
CONECT    5    6    9   23
CONECT    6    7    8   24
CONECT    7   25   26   27
CONECT    8   28   29   30
CONECT    9   10   15   31
CONECT   10   11   32   33
CONECT   11   12   13   34
CONECT   12   35   36   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16
CONECT   16   42
END
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SMILES for HMDB0302332 (Cadin-9-en-1-ol)

CC(C)C1CC=C(C)C2(O)CCC(C)CC12
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INCHI for HMDB0302332 (Cadin-9-en-1-ol)

InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h5,10-11,13-14,16H,6-9H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H26O
Average Molecular Weight222.3663
Monoisotopic Molecular Weight222.198365454
IUPAC Name2,5-dimethyl-8-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-ol
Traditional Name1-isopropyl-4,7-dimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalen-4a-ol
CAS Registry NumberNot Available
SMILES
CC(C)C1CC=C(C)C2(O)CCC(C)CC12
InChI Identifier
InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h5,10-11,13-14,16H,6-9H2,1-4H3
InChI KeyMFNUNCDPCGAKMB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Cadinane sesquiterpenoid
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.41ALOGPS
logP3.77ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-0.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.2 m³·mol⁻¹ChemAxon
Polarizability27.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+152.48832859911
AllCCS[M+H-H2O]+148.69432859911
AllCCS[M+Na]+157.03132859911
AllCCS[M+NH4]+156.01532859911
AllCCS[M-H]-160.65732859911
AllCCS[M+Na-2H]-161.3232859911
AllCCS[M+HCOO]-162.15332859911
DeepCCS[M-2H]-190.41930932474
DeepCCS[M+Na]+165.46130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadin-9-en-1-ol 10V, Positive-QTOFsplash10-0ab9-0190000000-c589fc6722349ed563e72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadin-9-en-1-ol 20V, Positive-QTOFsplash10-0ab9-6890000000-c48f650b85856d791a4c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadin-9-en-1-ol 40V, Positive-QTOFsplash10-0pxr-9500000000-c838e56d6912a567541c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadin-9-en-1-ol 10V, Negative-QTOFsplash10-00di-0090000000-28ebadc1c114851f1d542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadin-9-en-1-ol 20V, Negative-QTOFsplash10-00di-0090000000-d2646fa93c06636558ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadin-9-en-1-ol 40V, Negative-QTOFsplash10-0adr-2940000000-f7a8a3da12e6dbfad41b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadin-9-en-1-ol 10V, Positive-QTOFsplash10-00di-0390000000-47f877b5c3350e24344d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadin-9-en-1-ol 20V, Positive-QTOFsplash10-03di-3920000000-c9b046b34d182263d7502021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadin-9-en-1-ol 40V, Positive-QTOFsplash10-0006-9100000000-f0140d839e9dbf3b9e632021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadin-9-en-1-ol 10V, Negative-QTOFsplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadin-9-en-1-ol 20V, Negative-QTOFsplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cadin-9-en-1-ol 40V, Negative-QTOFsplash10-00xr-0960000000-d8b50a0d9283828d72cb2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004159
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14827278
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available