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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:16:16 UTC

Update Date

2022-03-07 02:54:27 UTC

HMDB ID

HMDB0035311

Secondary Accession Numbers

HMDB35311

Metabolite Identification

Common Name

Galanal A

Description

Galanal A belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Galanal A has been detected, but not quantified in, herbs and spices. This could make galanal a a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Galanal A.

Structure

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

HMDB0035311
     RDKit          3D
Galanal A
 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.5510   -0.7112   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -0.1414   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -0.8865    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    1.3063   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    2.0218   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    2.1015    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    0.7474    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.9899    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -0.2930    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -1.7069    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352   -1.9293    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.0077    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -1.5683   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -2.4683   -1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -1.1754    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.3126    1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -0.8809   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.4102   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    1.0054   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    2.1240   -2.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    1.1916   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    1.0032   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    0.4215    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.6356   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   -1.7690   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531   -0.1467   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   -0.7522    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926   -0.4707   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -1.9479    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    1.7217    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    1.3148   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    3.0321   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    1.4121   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    2.4769    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    2.8628    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    1.7357    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    1.3974    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.0547    2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -0.2614    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -2.1311   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -2.4097    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -2.9769    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -1.9474    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -1.1958   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -2.1948    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -0.6564    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -0.9288   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -1.7485   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711    0.4307   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    2.1455   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    2.0374   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    0.3529   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    0.9571    0.6835 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
  9  2  1  0
 23 12  1  0
 23  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
M  END

  Mrv0541 02241217292D          

 23 25  0  0  0  0            999 V2000
   -1.1485   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -2.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    1.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    2.2974    0.0000 C   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
  2  7  1  0  0  0  0
  2 11  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
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035311

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCCC2(C)C1CCC1(C=O)C2CC=C(CC1O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3

> <INCHI_KEY>
UDKRLAJJSYRYRU-UHFFFAOYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.0123243201233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-4,4,11b-trimethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,7H,8H,11H,11aH,11bH-cyclohepta[a]naphthalene-6a,9-dicarbaldehyde

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.014821592666667

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.445364803023022

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0413974351577293

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
91.67259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-4,4,11b-trimethyl-1H,2H,3H,4aH,5H,6H,7H,8H,11H,11aH-cyclohepta[a]naphthalene-6a,9-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035311
     RDKit          3D
Galanal A
 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.5510   -0.7112   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -0.1414   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -0.8865    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    1.3063   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    2.0218   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    2.1015    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    0.7474    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.9899    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -0.2930    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -1.7069    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352   -1.9293    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.0077    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -1.5683   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -2.4683   -1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -1.1754    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.3126    1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -0.8809   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.4102   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    1.0054   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    2.1240   -2.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    1.1916   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    1.0032   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    0.4215    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.6356   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   -1.7690   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531   -0.1467   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   -0.7522    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926   -0.4707   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -1.9479    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    1.7217    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    1.3148   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    3.0321   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    1.4121   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    2.4769    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    2.8628    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    1.7357    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    1.3974    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.0547    2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -0.2614    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -2.1311   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -2.4097    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -2.9769    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -1.9474    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -1.1958   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -2.1948    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -0.6564    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -0.9288   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -1.7485   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711    0.4307   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    2.1455   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    2.0374   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    0.3529   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    0.9571    0.6835 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
  9  2  1  0
 23 12  1  0
 23  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
M  END

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      -2.144  -0.918   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.684   0.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.063   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.442   0.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.288   2.297   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.909   2.909   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.684   2.144   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.306   2.909   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.765   2.144   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.225   0.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.153  -0.153   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.306  -1.684   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.612  -2.909   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.144  -2.909   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.909  -1.684   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.603  -0.153   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.982   0.459   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.909  -4.288   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.442  -4.288   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.297   1.685   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.756   3.063   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.982   4.135   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.144   4.288   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22   23                                             
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16   20                                             
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   10   15   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19                                                       
CONECT   19   18                                                            
CONECT   20   10   21                                                       
CONECT   21   20                                                            
CONECT   22    6                                                            
CONECT   23    6                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0035311
HETATM    1  C1  UNL     1      -2.551  -0.711  -1.569  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.737  -0.141  -0.208  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.959  -0.887   0.370  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.235   1.306  -0.324  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.991   2.022  -0.884  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.060   2.102   0.282  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.524   0.747   0.720  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.184   0.990   2.224  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.590  -0.293   0.738  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.109  -1.707   0.628  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.335  -1.929   0.863  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.150  -1.008   0.029  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.181  -1.568  -1.367  1.00  0.00           C  
HETATM   14  O1  UNL     1       0.450  -2.468  -1.745  1.00  0.00           O  
HETATM   15  C14 UNL     1       2.605  -1.175   0.512  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.850  -0.313   1.577  1.00  0.00           O  
HETATM   17  C15 UNL     1       3.575  -0.881  -0.571  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.499   0.410  -1.221  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.787   1.005  -1.646  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.849   2.124  -2.221  1.00  0.00           O  
HETATM   21  C18 UNL     1       2.489   1.192  -1.524  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.033   1.003  -1.290  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.770   0.421   0.092  1.00  0.00           C  
HETATM   24  H1  UNL     1      -1.567  -0.636  -2.015  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.944  -1.769  -1.642  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.253  -0.147  -2.254  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.006  -0.752   1.463  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.893  -0.471  -0.062  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.798  -1.948   0.140  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.449   1.722   0.659  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.055   1.315  -1.039  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.319   3.032  -1.132  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.669   1.412  -1.724  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.720   2.477   1.129  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.281   2.863   0.232  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.882   1.736   2.658  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.829   1.397   2.322  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.356   0.055   2.798  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.113  -0.261   1.754  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.391  -2.131  -0.380  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.653  -2.410   1.332  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.561  -2.977   0.497  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.634  -1.947   1.930  1.00  0.00           H  
HETATM   44  H21 UNL     1       1.867  -1.196  -2.123  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.781  -2.195   0.876  1.00  0.00           H  
HETATM   46  H23 UNL     1       3.614  -0.656   2.084  1.00  0.00           H  
HETATM   47  H24 UNL     1       4.595  -0.929  -0.075  1.00  0.00           H  
HETATM   48  H25 UNL     1       3.636  -1.748  -1.294  1.00  0.00           H  
HETATM   49  H26 UNL     1       5.671   0.431  -1.437  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.740   2.145  -2.037  1.00  0.00           H  
HETATM   51  H28 UNL     1       0.609   2.037  -1.374  1.00  0.00           H  
HETATM   52  H29 UNL     1       0.593   0.353  -2.074  1.00  0.00           H  
HETATM   53  H30 UNL     1       1.585   0.957   0.683  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4    9
CONECT    3   27   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8    9   23
CONECT    8   36   37   38
CONECT    9   10   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   15   23
CONECT   13   14   14   44
CONECT   15   16   17   45
CONECT   16   46
CONECT   17   18   47   48
CONECT   18   19   21   21
CONECT   19   20   20   49
CONECT   21   22   50
CONECT   22   23   51   52
CONECT   23   53
END

HMDB0035311
     RDKit          3D
Galanal A
 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.5510   -0.7112   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -0.1414   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -0.8865    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    1.3063   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    2.0218   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    2.1015    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    0.7474    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.9899    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -0.2930    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -1.7069    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352   -1.9293    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.0077    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -1.5683   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -2.4683   -1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -1.1754    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.3126    1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -0.8809   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.4102   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    1.0054   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    2.1240   -2.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    1.1916   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    1.0032   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    0.4215    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.6356   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   -1.7690   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531   -0.1467   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   -0.7522    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926   -0.4707   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -1.9479    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    1.7217    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    1.3148   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    3.0321   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    1.4121   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    2.4769    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    2.8628    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    1.7357    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    1.3974    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.0547    2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -0.2614    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -2.1311   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -2.4097    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -2.9769    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -1.9474    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -1.1958   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -2.1948    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -0.6564    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -0.9288   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -1.7485   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711    0.4307   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    2.1455   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    2.0374   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    0.3529   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    0.9571    0.6835 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
  9  2  1  0
 23 12  1  0
 23  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

7-hydroxy-4,4,11b-trimethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,7H,8H,11H,11aH,11bH-cyclohepta[a]naphthalene-6a,9-dicarbaldehyde

Traditional Name

7-hydroxy-4,4,11b-trimethyl-1H,2H,3H,4aH,5H,6H,7H,8H,11H,11aH-cyclohepta[a]naphthalene-6a,9-dicarbaldehyde

CAS Registry Number

104086-74-0

SMILES

CC1(C)CCCC2(C)C1CCC1(C=O)C2CC=C(CC1O)C=O

InChI Identifier

InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3

InChI Key

UDKRLAJJSYRYRU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035311)

Source

Exogenous

Exogenous (HMDB: HMDB0035311)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	167 - 169 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	46.91 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	4.04	ALOGPS
logP	3.01	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.67 m³·mol⁻¹	ChemAxon
Polarizability	36.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.338	31661259
DarkChem	[M-H]-	170.31	31661259
DeepCCS	[M+H]+	177.145	30932474
DeepCCS	[M-H]-	174.787	30932474
DeepCCS	[M-2H]-	207.673	30932474
DeepCCS	[M+Na]+	183.239	30932474
AllCCS	[M+H]+	179.9	32859911
AllCCS	[M+H-H2O]+	177.0	32859911
AllCCS	[M+NH4]+	182.6	32859911
AllCCS	[M+Na]+	183.4	32859911
AllCCS	[M-H]-	183.5	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	184.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Galanal A	CC1(C)CCCC2(C)C1CCC1(C=O)C2CC=C(CC1O)C=O	3291.1	Standard polar	33892256
Galanal A	CC1(C)CCCC2(C)C1CCC1(C=O)C2CC=C(CC1O)C=O	2582.1	Standard non polar	33892256
Galanal A	CC1(C)CCCC2(C)C1CCC1(C=O)C2CC=C(CC1O)C=O	2671.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Galanal A,1TMS,isomer #1	CC1(C)CCCC2(C)C1CCC1(C=O)C(O[Si](C)(C)C)CC(C=O)=CCC21	2837.5	Semi standard non polar	33892256
Galanal A,1TBDMS,isomer #1	CC1(C)CCCC2(C)C1CCC1(C=O)C(O[Si](C)(C)C(C)(C)C)CC(C=O)=CCC21	3079.8	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 - Galanal A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-1292000000-fb90e1b1161e73bbd5f9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galanal A GC-MS (1 TMS) - 70eV, Positive	splash10-0200-2219000000-5aac223f0dc725bdf95d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galanal A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galanal A 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 - Galanal A 10V, Positive-QTOF	splash10-0uxr-0019000000-3af6fbaf1479a05f1582	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galanal A 20V, Positive-QTOF	splash10-0uxr-4369000000-6e919ad1a64d0283fc83	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galanal A 40V, Positive-QTOF	splash10-05uv-7590000000-e92bf32cdb979438bf87	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galanal A 10V, Negative-QTOF	splash10-014i-0029000000-d8f40a2f1a823635fe92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galanal A 20V, Negative-QTOF	splash10-014j-0089000000-fb411e22efe49c8fdd17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galanal A 40V, Negative-QTOF	splash10-0abl-1091000000-1b9bc45f4738202c4b2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galanal A 10V, Negative-QTOF	splash10-014i-0019000000-f78677a0721273510002	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galanal A 20V, Negative-QTOF	splash10-014r-0089000000-c2a5f86b39f6d906dc42	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galanal A 40V, Negative-QTOF	splash10-02ti-4491000000-b5fefc987f2c054aac07	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galanal A 10V, Positive-QTOF	splash10-014i-0009000000-840c705ba16b2416bc9a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galanal A 20V, Positive-QTOF	splash10-00di-0392000000-9701e167752ced2c94f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galanal A 40V, Positive-QTOF	splash10-05mw-4910000000-d3f7e0e575706a198c2b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013980

KNApSAcK ID

C00034847

Chemspider ID

35013900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14330184

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1849041

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Galanal A (HMDB0035311)

MOL for HMDB0035311 (Galanal A)

3D MOL for HMDB0035311 (Galanal A)

3D SDF for HMDB0035311 (Galanal A)

3D-SDF for HMDB0035311 (Galanal A)

PDB for HMDB0035311 (Galanal A)

3D PDB for HMDB0035311 (Galanal A)

SMILES for HMDB0035311 (Galanal A)

INCHI for HMDB0035311 (Galanal A)

Structure for HMDB0035311 (Galanal A)

3D Structure for HMDB0035311 (Galanal A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra