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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:58:54 UTC

Update Date

2022-03-07 02:55:04 UTC

HMDB ID

HMDB0036805

Secondary Accession Numbers

HMDB36805

Metabolite Identification

Common Name

8(17),12-Labdadiene-15,16-dial

Description

8(17),12-Labdadiene-15,16-dial 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 8(17),12-Labdadiene-15,16-dial.

Structure

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

HMDB0036805
     RDKit          3D
8(17),12-Labdadiene-15,16-dial
 52 53  0  0  0  0  0  0  0  0999 V2000
    1.6547   -0.8668   -2.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   -0.3337   -1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    1.0654   -1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    1.4714   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    0.6314   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    1.0195    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.6509    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    2.5196    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283    0.4049   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -1.0833   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -1.4029   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -0.7984   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -1.6183    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -1.1355   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -1.3455    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -0.1504    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    0.2459    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    1.4805    1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577    2.1146    2.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -0.4562    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -0.8624    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   -0.5888    2.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -0.2754   -3.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -1.8903   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    1.3164   -2.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862    1.6742   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    2.5186   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    1.5093   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    1.0018    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    1.5044    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    0.3735    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -0.1320    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    2.8109   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038    2.8310    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    3.0928    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.5078   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185    0.9118   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714   -1.4042   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -1.6512   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -1.1495   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -2.5074   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -1.7991    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -2.6322    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   -1.2618    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -2.2118   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.9989    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -1.9414   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    0.4866    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    1.8538    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    0.2382   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -1.3348   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845   -1.4028    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 14  2  1  0
 12  5  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
M  END


  Mrv0541 05061309212D          

 22 23  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  5  1  0  0  0  0
 13 10  1  0  0  0  0
 15  1  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
 22 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036805

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,13-14,17-18H,1,5-6,8-12H2,2-4H3/b16-7+

> <INCHI_KEY>
TZCSIFOYBLPUIF-FRKPEAEDSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.451

> <EXACT_MASS>
302.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.872732356707765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-[2-(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)ethylidene]butanedial

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
3.994299932333334

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.167309988441012

> <JCHEM_PKA_STRONGEST_BASIC>
-4.815627401764362

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
91.81089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[2-(5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)ethylidene]butanedial

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036805
     RDKit          3D
8(17),12-Labdadiene-15,16-dial
 52 53  0  0  0  0  0  0  0  0999 V2000
    1.6547   -0.8668   -2.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   -0.3337   -1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    1.0654   -1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    1.4714   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    0.6314   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    1.0195    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.6509    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    2.5196    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283    0.4049   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -1.0833   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -1.4029   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -0.7984   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -1.6183    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -1.1355   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -1.3455    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -0.1504    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    0.2459    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    1.4805    1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577    2.1146    2.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -0.4562    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -0.8624    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   -0.5888    2.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -0.2754   -3.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -1.8903   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    1.3164   -2.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862    1.6742   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    2.5186   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    1.5093   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    1.0018    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    1.5044    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    0.3735    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -0.1320    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    2.8109   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038    2.8310    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    3.0928    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.5078   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185    0.9118   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714   -1.4042   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -1.6512   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -1.1495   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -2.5074   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -1.7991    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -2.6322    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   -1.2618    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -2.2118   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.9989    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -1.9414   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    0.4866    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    1.8538    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    0.2382   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -1.3348   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845   -1.4028    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 14  2  1  0
 12  5  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.011   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   11   12                                                       
CONECT    6    9   15                                                       
CONECT    7    8   16                                                       
CONECT    8    7   17                                                       
CONECT    9    6   18                                                       
CONECT   10   13   16                                                       
CONECT   11    5   19                                                       
CONECT   12    5   20                                                       
CONECT   13   10   21                                                       
CONECT   14   16   22                                                       
CONECT   15    1    6   17                                                  
CONECT   16    7   10   14                                                  
CONECT   17    8   15   20                                                  
CONECT   18    9   19   20                                                  
CONECT   19    2    3   11   18                                             
CONECT   20    4   12   17   18                                             
CONECT   21   13                                                            
CONECT   22   14                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0036805
HETATM    1  C1  UNL     1       1.655  -0.867  -2.721  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.899  -0.334  -1.738  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.518   1.065  -1.873  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.731   1.471  -1.177  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.137   0.631  -0.003  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.582   1.020   0.283  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.049   0.651   1.653  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.746   2.520   0.160  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.528   0.405  -0.721  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.280  -1.083  -0.872  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.857  -1.403  -1.153  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.873  -0.798  -0.145  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.093  -1.618   1.109  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.497  -1.135  -0.598  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.561  -1.346   0.422  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.131  -0.150   1.053  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.383   0.246   0.942  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.778   1.481   1.654  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.958   2.115   2.328  1.00  0.00           O  
HETATM   20  C19 UNL     1       4.413  -0.456   0.149  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.514  -0.862   1.090  1.00  0.00           C  
HETATM   22  O2  UNL     1       5.423  -0.589   2.260  1.00  0.00           O  
HETATM   23  H1  UNL     1       1.962  -0.275  -3.573  1.00  0.00           H  
HETATM   24  H2  UNL     1       1.951  -1.890  -2.651  1.00  0.00           H  
HETATM   25  H3  UNL     1       0.488   1.316  -2.956  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.386   1.674  -1.478  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.625   2.519  -0.819  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.526   1.509  -1.954  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.598   1.002   0.923  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.577   1.504   2.183  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.244   0.373   2.355  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.865  -0.132   1.614  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.821   2.811  -0.917  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.704   2.831   0.629  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.952   3.093   0.644  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.555   0.508  -0.308  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.518   0.912  -1.696  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.871  -1.404  -1.754  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.714  -1.651  -0.009  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.595  -1.149  -2.181  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.727  -2.507  -1.051  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.173  -1.799   1.318  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.684  -2.632   0.880  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.539  -1.262   1.981  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.369  -2.212  -1.048  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.214  -1.999   1.269  1.00  0.00           H  
HETATM   47  H25 UNL     1       2.360  -1.941  -0.050  1.00  0.00           H  
HETATM   48  H26 UNL     1       1.493   0.487   1.693  1.00  0.00           H  
HETATM   49  H27 UNL     1       4.797   1.854   1.598  1.00  0.00           H  
HETATM   50  H28 UNL     1       4.920   0.238  -0.569  1.00  0.00           H  
HETATM   51  H29 UNL     1       4.111  -1.335  -0.388  1.00  0.00           H  
HETATM   52  H30 UNL     1       6.385  -1.403   0.696  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   14
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   12   29
CONECT    6    7    8    9
CONECT    7   30   31   32
CONECT    8   33   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   14
CONECT   13   42   43   44
CONECT   14   15   45
CONECT   15   16   46   47
CONECT   16   17   17   48
CONECT   17   18   20
CONECT   18   19   19   49
CONECT   20   21   50   51
CONECT   21   22   22   52
END

HMDB0036805
     RDKit          3D
8(17),12-Labdadiene-15,16-dial
 52 53  0  0  0  0  0  0  0  0999 V2000
    1.6547   -0.8668   -2.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   -0.3337   -1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    1.0654   -1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    1.4714   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    0.6314   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    1.0195    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.6509    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    2.5196    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283    0.4049   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -1.0833   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -1.4029   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -0.7984   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -1.6183    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -1.1355   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -1.3455    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -0.1504    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    0.2459    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    1.4805    1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577    2.1146    2.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -0.4562    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -0.8624    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   -0.5888    2.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -0.2754   -3.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -1.8903   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    1.3164   -2.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862    1.6742   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    2.5186   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    1.5093   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    1.0018    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    1.5044    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    0.3735    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -0.1320    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    2.8109   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038    2.8310    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    3.0928    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.5078   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185    0.9118   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714   -1.4042   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -1.6512   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -1.1495   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -2.5074   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -1.7991    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -2.6322    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   -1.2618    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -2.2118   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.9989    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -1.9414   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    0.4866    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    1.8538    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    0.2382   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -1.3348   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845   -1.4028    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 14  2  1  0
 12  5  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Labda-8beta(17),12E-diene-15,16-dial	HMDB

Chemical Formula

C₂₀H₃₀O₂

Average Molecular Weight

302.451

Monoisotopic Molecular Weight

302.224580204

IUPAC Name

(2E)-2-[2-(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)ethylidene]butanedial

Traditional Name

(2E)-2-[2-(5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)ethylidene]butanedial

CAS Registry Number

104263-85-6

SMILES

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

InChI Identifier

InChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,13-14,17-18H,1,5-6,8-12H2,2-4H3/b16-7+

InChI Key

TZCSIFOYBLPUIF-FRKPEAEDSA-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

Diterpenoid
Labdane diterpenoid
Enal
Alpha-hydrogen aldehyde
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036805)
Cell membrane (HMDB: HMDB0036805)

Cellular substructure

Extracellular (HMDB: HMDB0036805)
Membrane (HMDB: HMDB0036805)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036805)

Source

Endogenous

Endogenous (HMDB: HMDB0036805)

Plant

Plant (HMDB: HMDB0036805)

Animal

Animal (HMDB: HMDB0036805)

Exogenous

Food

Food (HMDB: HMDB0036805)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036805)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036805)

Cellular process

Cell signaling (HMDB: HMDB0036805)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036805)

Role

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.17 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	0.0011 g/L	ALOGPS
logP	4.97	ALOGPS
logP	3.99	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	91.81 m³·mol⁻¹	ChemAxon
Polarizability	35.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	173.72	31661259
DarkChem	[M-H]-	168.396	31661259
DeepCCS	[M-2H]-	207.51	30932474
DeepCCS	[M+Na]+	183.076	30932474
AllCCS	[M+H]+	177.3	32859911
AllCCS	[M+H-H2O]+	174.3	32859911
AllCCS	[M+NH4]+	180.1	32859911
AllCCS	[M+Na]+	180.9	32859911
AllCCS	[M-H]-	182.0	32859911
AllCCS	[M+Na-2H]-	182.6	32859911
AllCCS	[M+HCOO]-	183.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8(17),12-Labdadiene-15,16-dial	CC1(C)CCCC2(C)C(C\C=C(/CC=O)C=O)C(=C)CCC12	3101.3	Standard polar	33892256
8(17),12-Labdadiene-15,16-dial	CC1(C)CCCC2(C)C(C\C=C(/CC=O)C=O)C(=C)CCC12	2310.8	Standard non polar	33892256
8(17),12-Labdadiene-15,16-dial	CC1(C)CCCC2(C)C(C\C=C(/CC=O)C=O)C(=C)CCC12	2406.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8(17),12-Labdadiene-15,16-dial,1TMS,isomer #1	C=C1CCC2C(C)(C)CCCC2(C)C1C/C=C(/C=O)C=CO[Si](C)(C)C	2664.9	Semi standard non polar	33892256
8(17),12-Labdadiene-15,16-dial,1TMS,isomer #1	C=C1CCC2C(C)(C)CCCC2(C)C1C/C=C(/C=O)C=CO[Si](C)(C)C	2504.7	Standard non polar	33892256
8(17),12-Labdadiene-15,16-dial,1TBDMS,isomer #1	C=C1CCC2C(C)(C)CCCC2(C)C1C/C=C(/C=O)C=CO[Si](C)(C)C(C)(C)C	2896.4	Semi standard non polar	33892256
8(17),12-Labdadiene-15,16-dial,1TBDMS,isomer #1	C=C1CCC2C(C)(C)CCCC2(C)C1C/C=C(/C=O)C=CO[Si](C)(C)C(C)(C)C	2721.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8(17),12-Labdadiene-15,16-dial GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0490000000-6078897bf5d1f2822bed	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8(17),12-Labdadiene-15,16-dial GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8(17),12-Labdadiene-15,16-dial 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 - 8(17),12-Labdadiene-15,16-dial 10V, Positive-QTOF	splash10-0udi-2097000000-74d5c4f80a7c8421070b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8(17),12-Labdadiene-15,16-dial 20V, Positive-QTOF	splash10-052g-6090000000-2d5849744bda1c6b9501	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8(17),12-Labdadiene-15,16-dial 40V, Positive-QTOF	splash10-0fr6-9480000000-e790ad31406eba4b194b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8(17),12-Labdadiene-15,16-dial 10V, Negative-QTOF	splash10-0udi-0019000000-231c44606cea205a5f53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8(17),12-Labdadiene-15,16-dial 20V, Negative-QTOF	splash10-0udi-5069000000-8eed2de32ba640bfca15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8(17),12-Labdadiene-15,16-dial 40V, Negative-QTOF	splash10-0006-9050000000-ba8ffbfcd3305c45c122	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8(17),12-Labdadiene-15,16-dial 10V, Positive-QTOF	splash10-0udr-0093000000-8334ff8fde2b78e5541b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8(17),12-Labdadiene-15,16-dial 20V, Positive-QTOF	splash10-05au-4940000000-332daf1d5540a0ffc222	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8(17),12-Labdadiene-15,16-dial 40V, Positive-QTOF	splash10-00lg-9510000000-672eb2ae7ecb3ddf0be6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8(17),12-Labdadiene-15,16-dial 10V, Negative-QTOF	splash10-0udi-0029000000-d36253445daa4101c30e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8(17),12-Labdadiene-15,16-dial 20V, Negative-QTOF	splash10-00xr-0091000000-454341cf3c2b2a4a485a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8(17),12-Labdadiene-15,16-dial 40V, Negative-QTOF	splash10-014i-9140000000-fa5abbb3fc804a5fbe4a	2021-09-25	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

FDB015751

KNApSAcK ID

C00022438

Chemspider ID

8080164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9904510

PDB ID

Not Available

ChEBI ID

170104

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857301

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 8(17),12-Labdadiene-15,16-dial (HMDB0036805)

MOL for HMDB0036805 (8(17),12-Labdadiene-15,16-dial)

3D MOL for HMDB0036805 (8(17),12-Labdadiene-15,16-dial)

3D SDF for HMDB0036805 (8(17),12-Labdadiene-15,16-dial)

3D-SDF for HMDB0036805 (8(17),12-Labdadiene-15,16-dial)

PDB for HMDB0036805 (8(17),12-Labdadiene-15,16-dial)

3D PDB for HMDB0036805 (8(17),12-Labdadiene-15,16-dial)

SMILES for HMDB0036805 (8(17),12-Labdadiene-15,16-dial)

INCHI for HMDB0036805 (8(17),12-Labdadiene-15,16-dial)

Structure for HMDB0036805 (8(17),12-Labdadiene-15,16-dial)

3D Structure for HMDB0036805 (8(17),12-Labdadiene-15,16-dial)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra