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Showing metabocard for Dihydromyoporone (HMDB0035729)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:44:41 UTC
Update Date2022-03-07 02:54:36 UTC
HMDB IDHMDB0035729
Secondary Accession Numbers
  • HMDB35729
Metabolite Identification
Common NameDihydromyoporone
DescriptionDihydromyoporone belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, dihydromyoporone is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Dihydromyoporone.
Structure
Data?1563862762
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035729 (Dihydromyoporone)


  Mrv0541 05061308412D          

 18 18  0  0  0  0            999 V2000
    4.4201    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    3.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18  7  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035729 (Dihydromyoporone)

HMDB0035729
     RDKit          3D
Dihydromyoporone
 42 42  0  0  0  0  0  0  0  0999 V2000
   -5.4643    0.8770    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342    0.4486   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173   -0.7935   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357    0.2033    0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.1779    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -1.3554   -0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    0.9400    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    0.6764   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -0.4633   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    0.8184    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    0.5860    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.7374    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -1.8068    0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -0.8017    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558    0.2323   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595   -0.3129   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897   -1.6106   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719   -1.9446   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299    0.4468    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5032    1.9811    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    0.5138   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    1.2561   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140   -0.7826   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -1.7271   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   -0.6609   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -0.6235    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    1.0718    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744   -0.4352    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -1.1870   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    1.8157    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    1.1406   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    1.6113   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223   -0.3673   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -1.4646   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -0.3299   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661    0.2614    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    1.9026    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510    0.9636    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    1.2589    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    1.2664    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231    0.2775   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973   -2.9670   -0.1768 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
  5  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  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
M  END
Download

3D SDF for HMDB0035729 (Dihydromyoporone)


  Mrv0541 05061308412D          

 18 18  0  0  0  0            999 V2000
    4.4201    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    3.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18  7  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035729

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(O)CC(C)CCC(=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-7,10-12,14,16H,4-5,8-9H2,1-3H3

> <INCHI_KEY>
BROZQMCDYUJKFQ-UHFFFAOYSA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.3493

> <EXACT_MASS>
252.172544634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.409228663522033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.226406357666666

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.11802765742788

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.085274099543053

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9972302034126729

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
71.9738

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035729 (Dihydromyoporone)

HMDB0035729
     RDKit          3D
Dihydromyoporone
 42 42  0  0  0  0  0  0  0  0999 V2000
   -5.4643    0.8770    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342    0.4486   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173   -0.7935   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357    0.2033    0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.1779    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -1.3554   -0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    0.9400    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    0.6764   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -0.4633   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    0.8184    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    0.5860    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.7374    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -1.8068    0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -0.8017    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558    0.2323   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595   -0.3129   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897   -1.6106   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719   -1.9446   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299    0.4468    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5032    1.9811    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    0.5138   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    1.2561   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140   -0.7826   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -1.7271   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   -0.6609   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -0.6235    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    1.0718    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744   -0.4352    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -1.1870   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    1.8157    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    1.1406   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    1.6113   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223   -0.3673   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -1.4646   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -0.3299   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661    0.2614    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    1.9026    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510    0.9636    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    1.2589    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    1.2664    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231    0.2775   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973   -2.9670   -0.1768 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
  5  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  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
M  END
Download

PDB for HMDB0035729 (Dihydromyoporone)

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       8.251   4.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917   2.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.582   2.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.249   4.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.085   3.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.159   4.603   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.190   3.459   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.584   4.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.916   4.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.913   2.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.917   3.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.582   3.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.752   3.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.250   3.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.419   4.747   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.250   2.437   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.419   6.287   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.420   2.125   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    5   12                                                       
CONECT    5    4   15                                                       
CONECT    6    7   13                                                       
CONECT    7    6   18                                                       
CONECT    8   11   14                                                       
CONECT    9   12   14                                                       
CONECT   10   13   18                                                       
CONECT   11    1    2    8                                                  
CONECT   12    3    4    9                                                  
CONECT   13    6   10   15                                                  
CONECT   14    8    9   16                                                  
CONECT   15    5   13   17                                                  
CONECT   16   14                                                            
CONECT   17   15                                                            
CONECT   18    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END
Download

3D PDB for HMDB0035729 (Dihydromyoporone)

COMPND    HMDB0035729
HETATM    1  C1  UNL     1      -5.464   0.877   0.148  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.034   0.449  -0.309  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.217  -0.793  -1.182  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.236   0.203   0.928  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.804  -0.178   0.677  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.776  -1.355  -0.073  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.054   0.940   0.035  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.421   0.676  -0.214  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.737  -0.463  -1.082  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.228   0.818   1.017  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.663   0.586   0.873  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.195  -0.737   0.589  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.565  -1.807   0.738  1.00  0.00           O  
HETATM   14  C12 UNL     1       4.582  -0.802   0.089  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.456   0.232  -0.149  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.660  -0.313  -0.617  1.00  0.00           C  
HETATM   17  O3  UNL     1       6.490  -1.611  -0.649  1.00  0.00           O  
HETATM   18  C15 UNL     1       5.272  -1.945  -0.238  1.00  0.00           C  
HETATM   19  H1  UNL     1      -5.630   0.447   1.153  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.503   1.981   0.218  1.00  0.00           H  
HETATM   21  H3  UNL     1      -6.197   0.514  -0.603  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.681   1.256  -0.948  1.00  0.00           H  
HETATM   23  H5  UNL     1      -5.314  -0.783  -1.490  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.977  -1.727  -0.677  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.677  -0.661  -2.146  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.732  -0.624   1.496  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.253   1.072   1.625  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.374  -0.435   1.691  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.729  -1.187  -1.032  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.111   1.816   0.708  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.557   1.141  -0.951  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.715   1.611  -0.863  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.822  -0.367  -1.384  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.516  -1.465  -0.729  1.00  0.00           H  
HETATM   35  H17 UNL     1       0.211  -0.330  -2.085  1.00  0.00           H  
HETATM   36  H18 UNL     1       0.766   0.261   1.884  1.00  0.00           H  
HETATM   37  H19 UNL     1       1.124   1.903   1.379  1.00  0.00           H  
HETATM   38  H20 UNL     1       3.251   0.964   1.775  1.00  0.00           H  
HETATM   39  H21 UNL     1       3.024   1.259   0.011  1.00  0.00           H  
HETATM   40  H22 UNL     1       5.205   1.266   0.014  1.00  0.00           H  
HETATM   41  H23 UNL     1       7.523   0.277  -0.883  1.00  0.00           H  
HETATM   42  H24 UNL     1       4.897  -2.967  -0.177  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   22
CONECT    3   23   24   25
CONECT    4    5   26   27
CONECT    5    6    7   28
CONECT    6   29
CONECT    7    8   30   31
CONECT    8    9   10   32
CONECT    9   33   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   13   14
CONECT   14   15   18   18
CONECT   15   16   16   40
CONECT   16   17   41
CONECT   17   18
CONECT   18   42
END
Download

SMILES for HMDB0035729 (Dihydromyoporone)

CC(C)CC(O)CC(C)CCC(=O)C1=COC=C1
Download

INCHI for HMDB0035729 (Dihydromyoporone)

InChI=1S/C15H24O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-7,10-12,14,16H,4-5,8-9H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4,8-Dimethyl-1-(3-furyl)-6-hydroxy-1-nonanoneHMDB
6-MyoporolHMDB
Chemical FormulaC15H24O3
Average Molecular Weight252.3493
Monoisotopic Molecular Weight252.172544634
IUPAC Name1-(furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one
Traditional Name1-(furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one
CAS Registry Number72145-16-5
SMILES
CC(C)CC(O)CC(C)CCC(=O)C1=COC=C1
InChI Identifier
InChI=1S/C15H24O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-7,10-12,14,16H,4-5,8-9H2,1-3H3
InChI KeyBROZQMCDYUJKFQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Aryl alkyl ketone
  • Aryl ketone
  • Heteroaromatic compound
  • Furan
  • Secondary alcohol
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility44.11 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.048 g/LALOGPS
logP3.69ALOGPS
logP3.23ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)16.09ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity71.97 m³·mol⁻¹ChemAxon
Polarizability29.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+159.65131661259
DarkChem[M-H]-159.87131661259
DeepCCS[M+H]+169.82830932474
DeepCCS[M-H]-167.4730932474
DeepCCS[M-2H]-200.35630932474
DeepCCS[M+Na]+175.92130932474
AllCCS[M+H]+163.232859911
AllCCS[M+H-H2O]+159.632859911
AllCCS[M+NH4]+166.432859911
AllCCS[M+Na]+167.432859911
AllCCS[M-H]-166.832859911
AllCCS[M+Na-2H]-167.532859911
AllCCS[M+HCOO]-168.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DihydromyoporoneCC(C)CC(O)CC(C)CCC(=O)C1=COC=C12572.4Standard polar33892256
DihydromyoporoneCC(C)CC(O)CC(C)CCC(=O)C1=COC=C11862.4Standard non polar33892256
DihydromyoporoneCC(C)CC(O)CC(C)CCC(=O)C1=COC=C11911.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dihydromyoporone,1TMS,isomer #1CC(C)CC(CC(C)CCC(=O)C1=COC=C1)O[Si](C)(C)C1937.3Semi standard non polar33892256
Dihydromyoporone,1TBDMS,isomer #1CC(C)CC(CC(C)CCC(=O)C1=COC=C1)O[Si](C)(C)C(C)(C)C2150.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dihydromyoporone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9310000000-9d2d6da2d7bfc3cc206b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydromyoporone GC-MS (1 TMS) - 70eV, Positivesplash10-0002-9211000000-6c9718bc43ea8cc01ab42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydromyoporone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyoporone 10V, Positive-QTOFsplash10-0f79-0290000000-4af256928578baad2a692016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyoporone 20V, Positive-QTOFsplash10-0ap0-8940000000-5ccaab875fe934a29c7b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyoporone 40V, Positive-QTOFsplash10-0a4i-9200000000-3cd26a29e6875094553a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyoporone 10V, Negative-QTOFsplash10-0udi-1090000000-c5b281735cbbda4b0e3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyoporone 20V, Negative-QTOFsplash10-0pw9-6690000000-28a3d6aa76b61589b9dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyoporone 40V, Negative-QTOFsplash10-066r-9320000000-be1de6c131541f010a162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyoporone 10V, Negative-QTOFsplash10-0udi-0090000000-da7a2ff7e39e63900af92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyoporone 20V, Negative-QTOFsplash10-0gb9-4790000000-c84702e4356258b4f8e72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyoporone 40V, Negative-QTOFsplash10-014i-9220000000-f27cc0f06504a2d5624d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyoporone 10V, Positive-QTOFsplash10-0f79-5980000000-7c8212d372de02d1768c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyoporone 20V, Positive-QTOFsplash10-002e-7920000000-e01402ecb4ebe1f655c12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydromyoporone 40V, Positive-QTOFsplash10-00kk-9500000000-05602663b8bcab309b722021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB014457
KNApSAcK IDC00011485
Chemspider ID46689
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound51551
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1452891
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.