Hmdb loader

Showing metabocard for 8-Hydroxyfalcarinone (HMDB0302252)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:20:06 UTC
Update Date2021-09-23 16:20:06 UTC
HMDB IDHMDB0302252
Secondary Accession NumbersNone
Metabolite Identification
Common Name8-Hydroxyfalcarinone
Description(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one 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. Based on a literature review very few articles have been published on (9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302252 (8-Hydroxyfalcarinone)


  Mrv0541 02241212572D          

 19 18  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302252 (8-Hydroxyfalcarinone)

HMDB0302252
     RDKit          3D
8-Hydroxyfalcarinone
 41 40  0  0  0  0  0  0  0  0999 V2000
    9.7596    1.5456    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    1.0863    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206    0.2634    1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536   -0.0059    2.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -0.2394    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -0.6418    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -1.1040    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -1.4798    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.9541    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -2.2334    1.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -0.8352   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -1.0090   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    0.1409   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -0.1417   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -0.2562   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.5370    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728    0.5633   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    0.1611    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559    1.2430   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3106    1.3195    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532    2.1640    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0269    1.3262   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -2.8661   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -1.3578    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    0.1626    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -1.9930   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    0.2390   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    1.0787   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -1.1076   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.6717   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.6255    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -1.1229    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -0.6210    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -1.4756   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638    0.7149   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    1.5025    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277    0.1162    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108   -0.7854   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805    2.2202    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231    1.3205   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1832    0.9671   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END
Download

3D SDF for HMDB0302252 (8-Hydroxyfalcarinone)


  Mrv0541 02241212572D          

 19 18  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302252

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC\C=C\C(O)C#CC#CC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10+

> <INCHI_KEY>
STNWZOBISHHDCD-GXDHUFHOSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.3554

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.046999157876016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.142455071999999

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.23488123336914

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5708629485243373

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
81.93409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302252 (8-Hydroxyfalcarinone)

HMDB0302252
     RDKit          3D
8-Hydroxyfalcarinone
 41 40  0  0  0  0  0  0  0  0999 V2000
    9.7596    1.5456    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    1.0863    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206    0.2634    1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536   -0.0059    2.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -0.2394    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -0.6418    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -1.1040    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -1.4798    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.9541    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -2.2334    1.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -0.8352   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -1.0090   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    0.1409   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -0.1417   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -0.2562   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.5370    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728    0.5633   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    0.1611    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559    1.2430   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3106    1.3195    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532    2.1640    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0269    1.3262   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -2.8661   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -1.3578    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    0.1626    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -1.9930   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    0.2390   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    1.0787   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -1.1076   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.6717   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.6255    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -1.1229    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -0.6210    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -1.4756   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638    0.7149   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    1.5025    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277    0.1162    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108   -0.7854   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805    2.2202    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231    1.3205   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1832    0.9671   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END
Download

PDB for HMDB0302252 (8-Hydroxyfalcarinone)

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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.956   4.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.956   6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.956   8.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.956   9.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.956  11.137   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.622  11.907   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.289  11.907   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.289  13.447   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.289   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   10                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END
Download

3D PDB for HMDB0302252 (8-Hydroxyfalcarinone)

COMPND    HMDB0302252
HETATM    1  C1  UNL     1       9.760   1.546   0.771  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.548   1.086   0.584  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.921   0.263   1.586  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.554  -0.006   2.640  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.577  -0.239   1.366  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.454  -0.642   1.172  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.132  -1.104   0.929  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.003  -1.480   0.716  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.636  -1.954   0.476  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.970  -2.233   1.669  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.877  -0.835  -0.174  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.047  -1.009  -1.166  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.676   0.141  -1.767  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.167  -0.142  -1.591  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.416  -0.256  -0.103  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.863  -0.537   0.205  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.773   0.563  -0.314  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.192   0.161   0.059  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.156   1.243  -0.445  1.00  0.00           C  
HETATM   20  H1  UNL     1      10.311   1.319   1.674  1.00  0.00           H  
HETATM   21  H2  UNL     1      10.253   2.164   0.037  1.00  0.00           H  
HETATM   22  H3  UNL     1       8.027   1.326  -0.319  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.618  -2.866  -0.147  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.673  -1.358   2.028  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.045   0.163   0.221  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.131  -1.993  -1.570  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.406   0.239  -2.833  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.389   1.079  -1.257  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.424  -1.108  -2.039  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.713   0.672  -2.070  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.061   0.625   0.462  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.831  -1.123   0.257  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.977  -0.621   1.291  1.00  0.00           H  
HETATM   34  H15 UNL     1      -4.174  -1.476  -0.267  1.00  0.00           H  
HETATM   35  H16 UNL     1      -4.664   0.715  -1.392  1.00  0.00           H  
HETATM   36  H17 UNL     1      -4.567   1.502   0.263  1.00  0.00           H  
HETATM   37  H18 UNL     1      -6.228   0.116   1.154  1.00  0.00           H  
HETATM   38  H19 UNL     1      -6.411  -0.785  -0.442  1.00  0.00           H  
HETATM   39  H20 UNL     1      -6.880   2.220   0.002  1.00  0.00           H  
HETATM   40  H21 UNL     1      -7.123   1.321  -1.532  1.00  0.00           H  
HETATM   41  H22 UNL     1      -8.183   0.967  -0.132  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   22
CONECT    3    4    4    5
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   11   23
CONECT   10   24
CONECT   11   12   12   25
CONECT   12   13   26
CONECT   13   14   27   28
CONECT   14   15   29   30
CONECT   15   16   31   32
CONECT   16   17   33   34
CONECT   17   18   35   36
CONECT   18   19   37   38
CONECT   19   39   40   41
END
Download

SMILES for HMDB0302252 (8-Hydroxyfalcarinone)

CCCCCCC\C=C\C(O)C#CC#CC(=O)C=C
Download

INCHI for HMDB0302252 (8-Hydroxyfalcarinone)

InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10+
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC17H22O2
Average Molecular Weight258.3554
Monoisotopic Molecular Weight258.161979948
IUPAC Name(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
Traditional Name(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
CAS Registry NumberNot Available
SMILES
CCCCCCC\C=C\C(O)C#CC#CC(=O)C=C
InChI Identifier
InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10+
InChI KeySTNWZOBISHHDCD-GXDHUFHOSA-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
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP4.7ALOGPS
logP5.14ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)13.23ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity81.93 m³·mol⁻¹ChemAxon
Polarizability32.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+169.40332859911
AllCCS[M+H-H2O]+165.97332859911
AllCCS[M+Na]+173.50532859911
AllCCS[M+NH4]+172.58932859911
AllCCS[M-H]-168.45332859911
AllCCS[M+Na-2H]-169.49832859911
AllCCS[M+HCOO]-170.78532859911
DeepCCS[M+H]+166.7230932474
DeepCCS[M-H]-164.36230932474
DeepCCS[M-2H]-197.24830932474
DeepCCS[M+Na]+173.27330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 10V, Positive-QTOFsplash10-0a4i-0190000000-722e63d09026895f23f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 20V, Positive-QTOFsplash10-0a4i-5940000000-c7960e87006971d5d6e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 40V, Positive-QTOFsplash10-0kbf-9700000000-bc887cb7f5f7881e2e5e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 10V, Negative-QTOFsplash10-0a4i-0290000000-7115c972e8a245710c9e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 20V, Negative-QTOFsplash10-0pdi-2790000000-1349e06367a6fad2d63b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 40V, Negative-QTOFsplash10-0ufr-7920000000-dfd9bc7e56dade4101872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 10V, Positive-QTOFsplash10-052f-1890000000-a69f78bcefda8647022e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 20V, Positive-QTOFsplash10-00dl-3950000000-a56f799091506dbfc9122021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 40V, Positive-QTOFsplash10-014i-9800000000-5f9414a437164b118fa42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 10V, Negative-QTOFsplash10-0a4i-0090000000-732764699572c35ea1ea2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 20V, Negative-QTOFsplash10-0pdi-2590000000-bdd0a0cc4bc0f9c4cd832021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 40V, Negative-QTOFsplash10-0092-2900000000-af6f8afed32b9eec94c22021-10-21Wishart 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 IDFDB003901
KNApSAcK IDNot Available
Chemspider ID59696309
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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