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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:12:36 UTC

Update Date

2021-09-24 10:12:36 UTC

HMDB ID

HMDB0304495

Secondary Accession Numbers

None

Metabolite Identification

Common Name

taxa-4,11-diene

Description

Taxa-4,11-diene belongs to taxanes and derivatives class of compounds. Those are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] propellane ring system. Taxa-4,11-diene can be found in a number of food items such as peach, tronchuda cabbage, european cranberry, and arrowroot, which makes taxa-4,11-diene a potential biomarker for the consumption of these food products. Enzymatically, taxadiene is produced from geranylgeranyl pyrophosphate by taxadiene synthase. A biochemical gram-scale production of taxadiene has been reported in 2010 using genetically engineered Escherichia coli .

Structure

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

HMDB0304495
     RDKit          3D
taxa-4,11-diene
 52 54  0  0  0  0  0  0  0  0999 V2000
    2.8551   -1.7808    1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -1.0911    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -1.0478   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -0.3191   -1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    1.0356   -1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    1.0290   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    1.6593    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    1.9433   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    1.3671   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    0.3589   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    1.0953    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    2.4206   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    0.5600    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -0.8671    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -1.3860    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -0.5988    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -0.3998    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -1.1373   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511   -1.5054   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   -1.9191   -1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -2.8017    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.2566    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -1.9395    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   -1.4934   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.9172   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473   -0.1819   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    1.4763   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    1.6835   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    2.3984    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    0.9349    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    2.1850    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    2.1886    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    2.8739   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    2.1563   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    0.8113   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    2.4170   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    3.2290   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    2.7657    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    0.7686    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.2238    2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -0.9560    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -1.5500    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -2.4633    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.1137    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    0.4156    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.7977   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -2.4974    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493   -1.6981   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -0.7349    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -2.5346   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -2.7271   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -1.2817   -2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 17  2  1  0
 17  6  1  0
 18 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
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 16 44  1  0
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 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
M  END

  Mrv1533004251516472D          

 20 22  0  0  0  0            999 V2000
   -0.6823   -0.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    2.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  0  0  0  0
  6 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304495

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2CCC3(C)CCC=C(C)C3CC(CC1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3

> <INCHI_KEY>
FRJSECSOXKQMOD-UHFFFAOYSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.476

> <EXACT_MASS>
272.25040103

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.54915918002675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8,12,15,15-pentamethyltricyclo[9.3.1.0³,⁸]pentadeca-4,11-diene

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
5.717214636666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
89.2304

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8,12,15,15-pentamethyltricyclo[9.3.1.0³,⁸]pentadeca-4,11-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0304495
     RDKit          3D
taxa-4,11-diene
 52 54  0  0  0  0  0  0  0  0999 V2000
    2.8551   -1.7808    1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -1.0911    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -1.0478   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -0.3191   -1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    1.0356   -1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    1.0290   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    1.6593    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    1.9433   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    1.3671   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    0.3589   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    1.0953    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    2.4206   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    0.5600    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -0.8671    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -1.3860    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -0.5988    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -0.3998    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -1.1373   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511   -1.5054   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   -1.9191   -1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -2.8017    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.2566    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -1.9395    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   -1.4934   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8607    1.4763   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    1.6835   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    2.3984    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6810    2.1850    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7779    2.8739   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5708    0.7686    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.2238    2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -0.9560    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -1.5500    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -2.4633    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.1137    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    0.4156    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.7977   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -2.4974    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493   -1.6981   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -0.7349    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -2.5346   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -2.7271   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -1.2817   -2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
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  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 17  2  1  0
 17  6  1  0
 18 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -1.274  -0.995   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.242   0.148   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.352  -0.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.728  -1.158   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.323  -0.966   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.241   0.296   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.696  -0.209   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.861   0.799   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.570   2.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.115   2.816   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.951   1.809   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.585   2.682   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.962   2.462   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.751   1.075   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.270   1.325   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.020   0.203   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.342   2.762   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.803   1.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.825   4.329   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.702  -1.173   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11   20                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13    3   15   16                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17    2                                                       
CONECT   19   10                                                            
CONECT   20    6                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0304495
HETATM    1  C1  UNL     1       2.855  -1.781   1.600  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.476  -1.091   0.378  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.341  -1.048  -0.633  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.881  -0.319  -1.863  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.414   1.036  -1.451  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.546   1.029  -0.208  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.376   1.659   0.895  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.397   1.943  -0.462  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.707   1.367  -1.335  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.496   0.359  -0.595  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.198   1.095   0.260  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.660   2.421  -0.154  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.505   0.560   1.652  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.136  -0.867   1.834  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.073  -1.386   0.862  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.157  -0.599   1.154  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.172  -0.400   0.129  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.686  -1.137  -0.496  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.151  -1.505  -0.373  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.163  -1.919  -1.629  1.00  0.00           C  
HETATM   21  H1  UNL     1       2.404  -2.802   1.596  1.00  0.00           H  
HETATM   22  H2  UNL     1       2.600  -1.257   2.539  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.953  -1.940   1.635  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.319  -1.493  -0.616  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.141  -0.917  -2.416  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.747  -0.182  -2.551  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.861   1.476  -2.331  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.312   1.684  -1.336  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.069   2.398   0.446  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.966   0.935   1.463  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.681   2.185   1.607  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.011   2.189   0.573  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.778   2.874  -0.881  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.300   2.156  -1.820  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.217   0.811  -2.184  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.221   2.417  -1.135  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.953   3.229  -0.218  1.00  0.00           H  
HETATM   38  H18 UNL     1      -3.454   2.766   0.577  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.571   0.769   1.874  1.00  0.00           H  
HETATM   40  H20 UNL     1      -1.928   1.224   2.356  1.00  0.00           H  
HETATM   41  H21 UNL     1      -1.640  -0.956   2.846  1.00  0.00           H  
HETATM   42  H22 UNL     1      -3.006  -1.550   1.904  1.00  0.00           H  
HETATM   43  H23 UNL     1      -0.987  -2.463   1.020  1.00  0.00           H  
HETATM   44  H24 UNL     1       0.631  -1.114   2.044  1.00  0.00           H  
HETATM   45  H25 UNL     1      -0.120   0.416   1.572  1.00  0.00           H  
HETATM   46  H26 UNL     1       0.848  -0.798  -0.843  1.00  0.00           H  
HETATM   47  H27 UNL     1      -3.250  -2.497   0.124  1.00  0.00           H  
HETATM   48  H28 UNL     1      -3.549  -1.698  -1.416  1.00  0.00           H  
HETATM   49  H29 UNL     1      -3.798  -0.735   0.026  1.00  0.00           H  
HETATM   50  H30 UNL     1      -1.953  -2.535  -2.172  1.00  0.00           H  
HETATM   51  H31 UNL     1      -0.425  -2.727  -1.364  1.00  0.00           H  
HETATM   52  H32 UNL     1      -0.790  -1.282  -2.485  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   17
CONECT    3    4   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7    8   17
CONECT    7   29   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   11   18
CONECT   11   12   13
CONECT   12   36   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   18   43
CONECT   16   17   44   45
CONECT   17   46
CONECT   18   19   20
CONECT   19   47   48   49
CONECT   20   50   51   52
END

HMDB0304495
     RDKit          3D
taxa-4,11-diene
 52 54  0  0  0  0  0  0  0  0999 V2000
    2.8551   -1.7808    1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -1.0911    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -1.0478   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -0.3191   -1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    1.0356   -1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    1.0290   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    1.6593    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    1.9433   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    1.3671   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    0.3589   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    1.0953    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    2.4206   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    0.5600    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -0.8671    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -1.3860    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -0.5988    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -0.3998    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -1.1373   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511   -1.5054   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   -1.9191   -1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -2.8017    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.2566    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -1.9395    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   -1.4934   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.9172   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473   -0.1819   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    1.4763   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    1.6835   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    2.3984    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    0.9349    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    2.1850    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    2.1886    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    2.8739   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    2.1563   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    0.8113   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    2.4170   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    3.2290   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    2.7657    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    0.7686    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    1.2238    2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -0.9560    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -1.5500    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -2.4633    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.1137    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    0.4156    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.7977   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -2.4974    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493   -1.6981   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -0.7349    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -2.5346   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -2.7271   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -1.2817   -2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 17  2  1  0
 17  6  1  0
 18 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂

Average Molecular Weight

272.476

Monoisotopic Molecular Weight

272.25040103

IUPAC Name

4,8,12,15,15-pentamethyltricyclo[9.3.1.0³,⁸]pentadeca-4,11-diene

Traditional Name

4,8,12,15,15-pentamethyltricyclo[9.3.1.0³,⁸]pentadeca-4,11-diene

CAS Registry Number

Not Available

SMILES

CC1=C2CCC3(C)CCC=C(C)C3CC(CC1)C2(C)C

InChI Identifier

InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3

InChI Key

FRJSECSOXKQMOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a small molecule (TAXA-411-DIENE )

Ontology

Not Available

Exogenous (HMDB: HMDB0304495)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.06	ALOGPS
logP	5.72	ChemAxon
logS	-4.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.23 m³·mol⁻¹	ChemAxon
Polarizability	34.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	169.289	32859911
AllCCS	[M+H-H2O]+	165.982	32859911
AllCCS	[M+Na]+	173.242	32859911
AllCCS	[M+NH4]+	172.359	32859911
AllCCS	[M-H]-	180.883	32859911
AllCCS	[M+Na-2H]-	181.155	32859911
AllCCS	[M+HCOO]-	181.584	32859911
DeepCCS	[M+H]+	172.727	30932474
DeepCCS	[M-H]-	170.369	30932474
DeepCCS	[M-2H]-	203.255	30932474
DeepCCS	[M+Na]+	178.82	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - taxa-4,11-diene 10V, Positive-QTOF	splash10-00di-0090000000-abf4e7f7a552a168ea9d	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - taxa-4,11-diene 20V, Positive-QTOF	splash10-00di-1290000000-6b0bc3213e03a67108df	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - taxa-4,11-diene 40V, Positive-QTOF	splash10-052s-2590000000-8b140a2d3ff3913c5f44	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - taxa-4,11-diene 10V, Negative-QTOF	splash10-00di-0090000000-0ceb6eb7b803adfd0761	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - taxa-4,11-diene 20V, Negative-QTOF	splash10-00di-0090000000-1f1f9a9cb86d03ef5f5f	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - taxa-4,11-diene 40V, Negative-QTOF	splash10-0a4s-0490000000-25aa99204f30a8517bcc	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - taxa-4,11-diene 10V, Positive-QTOF	splash10-00di-0190000000-1fe73e8deab44fbf66ad	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - taxa-4,11-diene 20V, Positive-QTOF	splash10-00di-0590000000-7b196c5b23ebe2c65440	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - taxa-4,11-diene 40V, Positive-QTOF	splash10-05fr-0910000000-e79e5b17076483f65a33	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - taxa-4,11-diene 10V, Negative-QTOF	splash10-00di-0090000000-4c81b77566a3712a2980	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - taxa-4,11-diene 20V, Negative-QTOF	splash10-00di-0090000000-4c81b77566a3712a2980	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - taxa-4,11-diene 40V, Negative-QTOF	splash10-00di-0090000000-237649b4d9d7aa69efca	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB031191

KNApSAcK ID

Not Available

Chemspider ID

11255339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Taxadiene

METLIN ID

Not Available

PubChem Compound

22239694

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for taxa-4,11-diene (HMDB0304495)

MOL for HMDB0304495 (taxa-4,11-diene)

3D MOL for HMDB0304495 (taxa-4,11-diene)

3D SDF for HMDB0304495 (taxa-4,11-diene)

3D-SDF for HMDB0304495 (taxa-4,11-diene)

PDB for HMDB0304495 (taxa-4,11-diene)

3D PDB for HMDB0304495 (taxa-4,11-diene)

SMILES for HMDB0304495 (taxa-4,11-diene)

INCHI for HMDB0304495 (taxa-4,11-diene)

Structure for HMDB0304495 (taxa-4,11-diene)

3D Structure for HMDB0304495 (taxa-4,11-diene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra