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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:58:58 UTC

Update Date

2022-03-07 02:55:04 UTC

HMDB ID

HMDB0036806

Secondary Accession Numbers

HMDB36806

Metabolite Identification

Common Name

Aframodial

Description

Aframodial belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Aframodial.

Structure

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

HMDB0036806
     RDKit          3D
Aframodial
 53 55  0  0  0  0  0  0  0  0999 V2000
   -3.7742   -0.3113   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    0.4722   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601    0.5916    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    1.9088   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787    2.4772   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    1.6380   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    0.2454   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -0.7235   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -0.0310    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.4540    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -2.0656    1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   -1.6128    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -2.4627    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -2.3551   -0.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -0.1324    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    0.6038    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    0.5179   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.1715   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    0.1187   -2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -0.1972   -2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643   -0.1687    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    0.7350    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    0.5546   -0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    0.2336   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -1.3082   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889   -0.4306   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205    1.4566    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -0.3145    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    0.7505    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    1.8712   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    2.5395   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    2.5301    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    3.5209   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    2.2117   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    1.6539   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -0.8806   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -0.2308   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -1.7193   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    0.5587    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -2.1461    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.4504    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -1.9046    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -3.1849    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.1552    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460   -3.4798    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    0.1785    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    0.2529    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    1.6824    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    0.7532   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.3728   -2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266   -1.1861    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -0.3147    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679    1.6188    1.0520 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  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
  9  2  1  0
 14 12  1  0
 15  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
 13 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
M  END


  Mrv0541 05061309212D          

 23 25  0  0  0  0            999 V2000
    5.3522    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695   -0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -3.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753   -1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -3.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    0.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906   -0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -4.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -3.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    0.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15  5  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  2  0  0  0  0
 23 14  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036806

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCCC2(C)C(C\C=C(/CC=O)C=O)C3(CO3)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+

> <INCHI_KEY>
ZAWCPGMKVKTLKI-PJQLUOCWSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.1284906314678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)butanedial

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.1415321239999994

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.169965266775844

> <JCHEM_PKA_STRONGEST_BASIC>
-4.107985219308569

> <JCHEM_POLAR_SURFACE_AREA>
46.67

> <JCHEM_REFRACTIVITY>
91.74909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-(2-{5,5,8a-trimethyl-hexahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)butanedial

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036806
     RDKit          3D
Aframodial
 53 55  0  0  0  0  0  0  0  0999 V2000
   -3.7742   -0.3113   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    0.4722   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601    0.5916    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    1.9088   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787    2.4772   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    1.6380   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    0.2454   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -0.7235   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -0.0310    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.4540    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -2.0656    1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   -1.6128    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -2.4627    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -2.3551   -0.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -0.1324    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    0.6038    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    0.5179   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.1715   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    0.1187   -2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -0.1972   -2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643   -0.1687    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    0.7350    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    0.5546   -0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    0.2336   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -1.3082   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889   -0.4306   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205    1.4566    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -0.3145    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    0.7505    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    1.8712   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    2.5395   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    2.5301    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    3.5209   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    2.2117   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    1.6539   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -0.8806   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -0.2308   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -1.7193   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    0.5587    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -2.1461    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.4504    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -1.9046    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -3.1849    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.1552    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460   -3.4798    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    0.1785    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    0.2529    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    1.6824    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    0.7532   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.3728   -2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266   -1.1861    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -0.3147    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679    1.6188    1.0520 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  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
  9  2  1  0
 14 12  1  0
 15  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
 13 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.991   1.947   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.072   2.435   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.498  -2.354   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.463  -1.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.533  -3.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.016  -2.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.156   1.706   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.256  -5.756   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.843  -0.027   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.981  -1.937   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.673   1.289   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.876  -7.248   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.671  -5.098   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.218  -1.306   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.154  -4.681   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.258   0.631   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.396  -1.279   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.740   1.048   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.878  -0.862   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.293  -0.204   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.979  -8.324   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.291  -6.590   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.801   0.176   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4    9   10                                                       
CONECT    5    6   15                                                       
CONECT    6    5   17                                                       
CONECT    7   11   16                                                       
CONECT    8   12   15                                                       
CONECT    9    4   18                                                       
CONECT   10    4   19                                                       
CONECT   11    7   20                                                       
CONECT   12    8   21                                                       
CONECT   13   15   22                                                       
CONECT   14   20   23                                                       
CONECT   15    5    8   13                                                  
CONECT   16    7   18   19                                                  
CONECT   17    6   19   20                                                  
CONECT   18    1    2    9   16                                             
CONECT   19    3   10   16   17                                             
CONECT   20   11   14   17   23                                             
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0036806
HETATM    1  C1  UNL     1      -3.774  -0.311  -1.109  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.134   0.472  -0.034  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.160   0.592   1.111  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.973   1.909  -0.530  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.679   2.477  -0.041  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.582   1.638  -0.712  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.603   0.245  -0.224  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.685  -0.723  -1.409  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.896  -0.031   0.563  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.983  -1.454   1.005  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.727  -2.066   1.487  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.543  -1.613   0.798  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.692  -2.463   0.940  1.00  0.00           C  
HETATM   14  O1  UNL     1       1.025  -2.355  -0.273  1.00  0.00           O  
HETATM   15  C14 UNL     1       0.496  -0.132   0.738  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.780   0.604   0.584  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.482   0.518  -0.661  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.740   0.171  -0.784  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.352   0.119  -2.143  1.00  0.00           C  
HETATM   20  O2  UNL     1       5.522  -0.197  -2.363  1.00  0.00           O  
HETATM   21  C19 UNL     1       4.664  -0.169   0.314  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.853   0.735   0.391  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.864   0.555  -0.262  1.00  0.00           O  
HETATM   24  H1  UNL     1      -3.725   0.234  -2.099  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.403  -1.308  -1.306  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.889  -0.431  -0.951  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.820   1.457   0.965  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.798  -0.314   1.140  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.619   0.750   2.078  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.892   1.871  -1.657  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.830   2.540  -0.289  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.565   2.530   1.039  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.597   3.521  -0.427  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.330   2.212  -0.617  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.850   1.654  -1.810  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.263  -0.881  -1.916  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.365  -0.231  -2.143  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.055  -1.719  -1.104  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.729   0.559   1.520  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.466  -2.146   0.291  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.696  -1.450   1.888  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.599  -1.905   2.579  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.776  -3.185   1.362  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.731  -2.155   0.961  1.00  0.00           H  
HETATM   45  H22 UNL     1       1.546  -3.480   1.393  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.146   0.178   1.777  1.00  0.00           H  
HETATM   47  H24 UNL     1       2.400   0.253   1.434  1.00  0.00           H  
HETATM   48  H25 UNL     1       1.560   1.682   0.891  1.00  0.00           H  
HETATM   49  H26 UNL     1       1.959   0.753  -1.577  1.00  0.00           H  
HETATM   50  H27 UNL     1       3.730   0.373  -2.978  1.00  0.00           H  
HETATM   51  H28 UNL     1       5.127  -1.186   0.091  1.00  0.00           H  
HETATM   52  H29 UNL     1       4.197  -0.315   1.294  1.00  0.00           H  
HETATM   53  H30 UNL     1       5.868   1.619   1.052  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   15
CONECT    8   36   37   38
CONECT    9   10   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   14   15
CONECT   13   14   44   45
CONECT   15   16   46
CONECT   16   17   47   48
CONECT   17   18   18   49
CONECT   18   19   21
CONECT   19   20   20   50
CONECT   21   22   51   52
CONECT   22   23   23   53
END

HMDB0036806
     RDKit          3D
Aframodial
 53 55  0  0  0  0  0  0  0  0999 V2000
   -3.7742   -0.3113   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    0.4722   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601    0.5916    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    1.9088   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787    2.4772   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    1.6380   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    0.2454   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -0.7235   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -0.0310    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.4540    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -2.0656    1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   -1.6128    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -2.4627    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -2.3551   -0.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -0.1324    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    0.6038    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    0.5179   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.1715   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    0.1187   -2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -0.1972   -2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643   -0.1687    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    0.7350    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    0.5546   -0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    0.2336   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -1.3082   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889   -0.4306   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205    1.4566    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -0.3145    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    0.7505    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    1.8712   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    2.5395   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    2.5301    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    3.5209   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    2.2117   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    1.6539   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -0.8806   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -0.2308   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -1.7193   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    0.5587    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -2.1461    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.4504    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -1.9046    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -3.1849    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.1552    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460   -3.4798    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    0.1785    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    0.2529    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    1.6824    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    0.7532   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.3728   -2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266   -1.1861    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -0.3147    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679    1.6188    1.0520 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  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
  9  2  1  0
 14 12  1  0
 15  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
 13 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8b,17-Epoxy-12E-labdene-15,16-dial	HMDB
8beta,17-Epoxyl-12E-labdene-15,16-dial	HMDB
Miogadial	HMDB
ZT	HMDB
8,17-Epoxylabd-12-ene-15,16-dial	MeSH
8,17-Epoxylabd-12-ene-15,16-dial, (1R-(1alpha(e),2alpha,4abeta,8aalpha))-isomer	MeSH
ZT-Dial	MeSH
Aframodial	MeSH

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

(2E)-2-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)butanedial

Traditional Name

(2E)-2-(2-{5,5,8a-trimethyl-hexahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)butanedial

CAS Registry Number

71641-23-1

SMILES

CC1(C)CCCC2(C)C(C\C=C(/CC=O)C=O)C3(CO3)CCC12

InChI Identifier

InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+

InChI Key

ZAWCPGMKVKTLKI-PJQLUOCWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Alpha,beta-unsaturated aldehyde
Alpha-hydrogen aldehyde
Enal
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Oxirane
Ether
Hydrocarbon derivative
Aldehyde
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036806)
Cell membrane (HMDB: HMDB0036806)

Cellular substructure

Extracellular (HMDB: HMDB0036806)
Membrane (HMDB: HMDB0036806)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036806)

Source

Endogenous

Endogenous (HMDB: HMDB0036806)

Plant

Plant (HMDB: HMDB0036806)

Animal

Animal (HMDB: HMDB0036806)

Exogenous

Food

Food (HMDB: HMDB0036806)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036806)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036806)

Cellular process

Cell signaling (HMDB: HMDB0036806)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036806)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036806)

Nutrient

Nutrient (HMDB: HMDB0036806)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036806)

Emulsifier (HMDB: HMDB0036806)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	90 - 92 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.17 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	0.0014 g/L	ALOGPS
logP	4.32	ALOGPS
logP	3.14	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	91.75 m³·mol⁻¹	ChemAxon
Polarizability	36.13 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]+	175.283	31661259
DarkChem	[M-H]-	171.78	31661259
DeepCCS	[M-2H]-	210.881	30932474
DeepCCS	[M+Na]+	186.25	30932474
AllCCS	[M+H]+	178.8	32859911
AllCCS	[M+H-H2O]+	176.0	32859911
AllCCS	[M+NH4]+	181.5	32859911
AllCCS	[M+Na]+	182.3	32859911
AllCCS	[M-H]-	184.9	32859911
AllCCS	[M+Na-2H]-	185.4	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aframodial	CC1(C)CCCC2(C)C(C\C=C(/CC=O)C=O)C3(CO3)CCC12	3423.4	Standard polar	33892256
Aframodial	CC1(C)CCCC2(C)C(C\C=C(/CC=O)C=O)C3(CO3)CCC12	2404.7	Standard non polar	33892256
Aframodial	CC1(C)CCCC2(C)C(C\C=C(/CC=O)C=O)C3(CO3)CCC12	2613.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aframodial,1TMS,isomer #1	CC1(C)CCCC2(C)C1CCC1(CO1)C2C/C=C(/C=O)C=CO[Si](C)(C)C	2849.6	Semi standard non polar	33892256
Aframodial,1TMS,isomer #1	CC1(C)CCCC2(C)C1CCC1(CO1)C2C/C=C(/C=O)C=CO[Si](C)(C)C	2666.1	Standard non polar	33892256
Aframodial,1TBDMS,isomer #1	CC1(C)CCCC2(C)C1CCC1(CO1)C2C/C=C(/C=O)C=CO[Si](C)(C)C(C)(C)C	3075.1	Semi standard non polar	33892256
Aframodial,1TBDMS,isomer #1	CC1(C)CCCC2(C)C1CCC1(CO1)C2C/C=C(/C=O)C=CO[Si](C)(C)C(C)(C)C	2904.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aframodial GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1492000000-200c965f9d8f3b227008	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aframodial 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 - Aframodial 10V, Positive-QTOF	splash10-014i-1059000000-ad9aba90d8d2eb5f383f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aframodial 20V, Positive-QTOF	splash10-0005-8092000000-49b7479df99d1d286499	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aframodial 40V, Positive-QTOF	splash10-0fr5-9540000000-3f447be100f7d2d3b80c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aframodial 10V, Negative-QTOF	splash10-014i-0029000000-665115ad33e4a49ef13c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aframodial 20V, Negative-QTOF	splash10-014i-5079000000-93e71efaaa76dccab567	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aframodial 40V, Negative-QTOF	splash10-0006-9040000000-e172af03159464d61857	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aframodial 10V, Negative-QTOF	splash10-014r-0097000000-9840a2772ade2353d466	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aframodial 20V, Negative-QTOF	splash10-000i-0091000000-b52443d113ef3c761b41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aframodial 40V, Negative-QTOF	splash10-0aor-7190000000-bb8554313d6dff1f17c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aframodial 10V, Positive-QTOF	splash10-014i-0019000000-17e99d8432551e2230cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aframodial 20V, Positive-QTOF	splash10-0ff0-3796000000-f05daf0a146e6f086838	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aframodial 40V, Positive-QTOF	splash10-052f-9412000000-7ce6838d77032402f7f9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015752

KNApSAcK ID

C00022440

Chemspider ID

35014255

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752056

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857311

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Aframodial (HMDB0036806)

MOL for HMDB0036806 (Aframodial)

3D MOL for HMDB0036806 (Aframodial)

3D SDF for HMDB0036806 (Aframodial)

3D-SDF for HMDB0036806 (Aframodial)

PDB for HMDB0036806 (Aframodial)

3D PDB for HMDB0036806 (Aframodial)

SMILES for HMDB0036806 (Aframodial)

INCHI for HMDB0036806 (Aframodial)

Structure for HMDB0036806 (Aframodial)

3D Structure for HMDB0036806 (Aframodial)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra