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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:15:55 UTC

Update Date

2021-09-23 16:15:55 UTC

HMDB ID

HMDB0302243

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Neophytadiene

Description

Neophytadiene is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Neophytadiene can be found in dill, which makes neophytadiene a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302243
     RDKit          3D
Neophytadiene
 58 57  0  0  0  0  0  0  0  0999 V2000
   -6.8392    1.9331   -1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1669    0.6861   -1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963   -0.2745   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9613   -1.5050   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    0.0855   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    0.2775   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    0.6699   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    0.8611   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.3805   -1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    1.3645   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    0.4241    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142    0.9764    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    1.1708    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    1.7371    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.0084   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -1.2778    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683   -1.3214    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403   -1.0619    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602   -1.1036    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -2.2841   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    2.4513   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4553    2.5371   -2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0439    0.3219   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8356   -1.8126   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4641   -2.2108   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    1.0133    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   -0.7285    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -0.7547   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649    0.9243   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    1.6392    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -0.0752    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    1.6977   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -0.5137   -2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -1.2573   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.3101   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    2.2960    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633    1.6642   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -0.5427    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.1909    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    1.9969    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    0.3698    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    1.9949   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    2.8652    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    1.4724    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145    1.6266    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -0.2025   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    0.2463   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -2.0479   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -1.7148    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -2.3730    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -0.6748    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336   -0.1433   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233   -1.7676    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5766   -1.3685    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155   -0.0758    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -2.1362   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -3.1601    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -2.4067   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
M  END


  Mrv1652304272019002D          

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    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
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
  1  7  2  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302243

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3

> <INCHI_KEY>
NIDGCIPAMWNKOA-UHFFFAOYSA-N

> <FORMULA>
C20H38

> <MOLECULAR_WEIGHT>
278.5157

> <EXACT_MASS>
278.297351216

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
38.579376870784166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,11,15-trimethyl-3-methylidenehexadec-1-ene

> <ALOGPS_LOGP>
8.12

> <JCHEM_LOGP>
8.073267130666668

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
93.43419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,11,15-trimethyl-3-methylidenehexadec-1-ene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302243
     RDKit          3D
Neophytadiene
 58 57  0  0  0  0  0  0  0  0999 V2000
   -6.8392    1.9331   -1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1669    0.6861   -1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963   -0.2745   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9613   -1.5050   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    0.0855   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    0.2775   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    0.6699   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    0.8611   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.3805   -1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    1.3645   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    0.4241    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142    0.9764    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    1.1708    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    1.7371    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.0084   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -1.2778    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683   -1.3214    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403   -1.0619    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602   -1.1036    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -2.2841   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    2.4513   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4553    2.5371   -2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0439    0.3219   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8356   -1.8126   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4641   -2.2108   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    1.0133    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   -0.7285    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -0.7547   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649    0.9243   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    1.6392    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -0.0752    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    1.6977   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -0.5137   -2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -1.2573   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.3101   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    2.2960    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633    1.6642   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -0.5427    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.1909    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    1.9969    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    0.3698    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    1.9949   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    2.8652    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    1.4724    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145    1.6266    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -0.2025   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    0.2463   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -2.0479   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -1.7148    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -2.3730    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -0.6748    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336   -0.1433   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233   -1.7676    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5766   -1.3685    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155   -0.0758    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -2.1362   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -3.1601    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -2.4067   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
M  END

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7    1   18                                                       
CONECT    8   11   13                                                       
CONECT    9   12   14                                                       
CONECT   10   15   16                                                       
CONECT   11    8   17                                                       
CONECT   12    9   18                                                       
CONECT   13    8   19                                                       
CONECT   14    9   20                                                       
CONECT   15   10   19                                                       
CONECT   16   10   20                                                       
CONECT   17    2    3   11                                                  
CONECT   18    4    7   12                                                  
CONECT   19    5   13   15                                                  
CONECT   20    6   14   16                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0302243
HETATM    1  C1  UNL     1      -6.839   1.933  -1.876  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.167   0.686  -1.692  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.496  -0.275  -0.835  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.961  -1.505  -0.737  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.306   0.085  -0.048  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.139   0.278  -0.971  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.889   0.670  -0.198  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.726   0.861  -1.120  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.373  -0.380  -1.903  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.529   1.365  -0.361  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.081   0.424   0.719  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.114   0.976   1.441  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.288   1.171   0.548  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.420   1.737   1.354  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.611  -0.008  -0.297  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.947  -1.278   0.376  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.168  -1.321   1.218  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.440  -1.062   0.407  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.660  -1.104   1.298  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.577  -2.284  -0.525  1.00  0.00           C  
HETATM   21  H1  UNL     1      -6.022   2.451  -1.423  1.00  0.00           H  
HETATM   22  H2  UNL     1      -7.455   2.537  -2.568  1.00  0.00           H  
HETATM   23  H3  UNL     1      -8.044   0.322  -2.243  1.00  0.00           H  
HETATM   24  H4  UNL     1      -7.836  -1.813  -1.285  1.00  0.00           H  
HETATM   25  H5  UNL     1      -6.464  -2.211  -0.104  1.00  0.00           H  
HETATM   26  H6  UNL     1      -5.520   1.013   0.539  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.057  -0.729   0.693  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.906  -0.755  -1.384  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.365   0.924  -1.815  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.101   1.639   0.285  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.719  -0.075   0.605  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.013   1.698  -1.813  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.106  -0.514  -2.704  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.404  -1.257  -1.223  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.357  -0.310  -2.298  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.887   2.296   0.165  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.263   1.664  -1.057  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.137  -0.543   0.225  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.913   0.191   1.431  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.867   1.997   1.861  1.00  0.00           H  
HETATM   41  H21 UNL     1       1.336   0.370   2.345  1.00  0.00           H  
HETATM   42  H22 UNL     1       2.006   1.995  -0.179  1.00  0.00           H  
HETATM   43  H23 UNL     1       3.258   2.865   1.382  1.00  0.00           H  
HETATM   44  H24 UNL     1       3.330   1.472   2.449  1.00  0.00           H  
HETATM   45  H25 UNL     1       4.415   1.627   0.941  1.00  0.00           H  
HETATM   46  H26 UNL     1       1.723  -0.202  -0.965  1.00  0.00           H  
HETATM   47  H27 UNL     1       3.425   0.246  -1.022  1.00  0.00           H  
HETATM   48  H28 UNL     1       3.106  -2.048  -0.444  1.00  0.00           H  
HETATM   49  H29 UNL     1       2.067  -1.715   0.937  1.00  0.00           H  
HETATM   50  H30 UNL     1       4.222  -2.373   1.643  1.00  0.00           H  
HETATM   51  H31 UNL     1       4.198  -0.675   2.090  1.00  0.00           H  
HETATM   52  H32 UNL     1       5.434  -0.143  -0.157  1.00  0.00           H  
HETATM   53  H33 UNL     1       6.523  -1.768   2.182  1.00  0.00           H  
HETATM   54  H34 UNL     1       7.577  -1.368   0.757  1.00  0.00           H  
HETATM   55  H35 UNL     1       6.815  -0.076   1.726  1.00  0.00           H  
HETATM   56  H36 UNL     1       4.935  -2.136  -1.403  1.00  0.00           H  
HETATM   57  H37 UNL     1       5.190  -3.160   0.031  1.00  0.00           H  
HETATM   58  H38 UNL     1       6.623  -2.407  -0.853  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   23
CONECT    3    4    4    5
CONECT    4   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   10   32
CONECT    9   33   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   15   42
CONECT   14   43   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   20   52
CONECT   19   53   54   55
CONECT   20   56   57   58
END

HMDB0302243
     RDKit          3D
Neophytadiene
 58 57  0  0  0  0  0  0  0  0999 V2000
   -6.8392    1.9331   -1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1669    0.6861   -1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963   -0.2745   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9613   -1.5050   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    0.0855   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    0.2775   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    0.6699   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    0.8611   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.3805   -1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    1.3645   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    0.4241    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142    0.9764    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    1.1708    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    1.7371    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.0084   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -1.2778    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683   -1.3214    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403   -1.0619    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602   -1.1036    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -2.2841   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    2.4513   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4553    2.5371   -2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0439    0.3219   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8356   -1.8126   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4641   -2.2108   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    1.0133    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   -0.7285    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -0.7547   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649    0.9243   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    1.6392    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -0.0752    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    1.6977   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -0.5137   -2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -1.2573   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.3101   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    2.2960    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633    1.6642   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -0.5427    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.1909    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    1.9969    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    0.3698    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    1.9949   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    2.8652    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    1.4724    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145    1.6266    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -0.2025   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    0.2463   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -2.0479   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -1.7148    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -2.3730    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -0.6748    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336   -0.1433   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233   -1.7676    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5766   -1.3685    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155   -0.0758    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -2.1362   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -3.1601    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -2.4067   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4,8,12-Trimethyltridecyl)-1,3-butadiene	ChEBI
2-(4,8,12-Trimethyltridecyl)buta-1,3-diene	ChEBI
3-Methylene-7,11,15-trimethyl-1-hexadecene	ChEBI
3-Methylene-7,11,15-trimethylhexadec-1-ene	ChEBI
7,11,15-Trimethyl-3-methylene-1-hexadecene	ChEBI

Chemical Formula

C₂₀H₃₈

Average Molecular Weight

278.5157

Monoisotopic Molecular Weight

278.297351216

IUPAC Name

7,11,15-trimethyl-3-methylidenehexadec-1-ene

Traditional Name

7,11,15-trimethyl-3-methylidenehexadec-1-ene

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C

InChI Identifier

InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3

InChI Key

NIDGCIPAMWNKOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Branched unsaturated hydrocarbon
Alkadiene
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302243)

Food

Herb and spice

Herb

Dill (FooDB: FOOD00013)

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	8.12	ALOGPS
logP	8.07	ChemAxon
logS	-7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	93.43 m³·mol⁻¹	ChemAxon
Polarizability	38.58 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	184.312	32859911
AllCCS	[M+H-H2O]+	181.379	32859911
AllCCS	[M+Na]+	187.813	32859911
AllCCS	[M+NH4]+	187.031	32859911
AllCCS	[M-H]-	180.411	32859911
AllCCS	[M+Na-2H]-	182.099	32859911
AllCCS	[M+HCOO]-	184.099	32859911
DeepCCS	[M+H]+	178.667	30932474
DeepCCS	[M-H]-	176.309	30932474
DeepCCS	[M-2H]-	209.626	30932474
DeepCCS	[M+Na]+	185.024	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 - Neophytadiene 10V, Positive-QTOF	splash10-004i-1290000000-b60b68b6a74bcd991878	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neophytadiene 20V, Positive-QTOF	splash10-00b9-7960000000-ac6342519d82051a8cbf	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neophytadiene 40V, Positive-QTOF	splash10-0aor-9310000000-4647ca0ef4bdff68fa3d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neophytadiene 10V, Negative-QTOF	splash10-004i-0090000000-4dae133571732b43fa6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neophytadiene 20V, Negative-QTOF	splash10-004i-0090000000-1e829c1fed1cf96d7e77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neophytadiene 40V, Negative-QTOF	splash10-03di-3790000000-33aca52e40b5f50f184d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neophytadiene 10V, Positive-QTOF	splash10-004i-4490000000-319c93d0db3dfaf2d600	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neophytadiene 20V, Positive-QTOF	splash10-0c0s-9700000000-2f7821053cd927119bdf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neophytadiene 40V, Positive-QTOF	splash10-053r-9000000000-98c6a8c30304f358e7a7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neophytadiene 10V, Negative-QTOF	splash10-004i-0090000000-4111e6bd8bbc57d0b754	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neophytadiene 20V, Negative-QTOF	splash10-004i-0090000000-2d3a59cb2c6ae07e078f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neophytadiene 40V, Negative-QTOF	splash10-01t9-1690000000-56424b6b820e2675316c	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

FDB003861

KNApSAcK ID

C00022075

Chemspider ID

10014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

145817

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1440061

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Neophytadiene (HMDB0302243)

MOL for HMDB0302243 (Neophytadiene)

3D MOL for HMDB0302243 (Neophytadiene)

3D SDF for HMDB0302243 (Neophytadiene)

3D-SDF for HMDB0302243 (Neophytadiene)

PDB for HMDB0302243 (Neophytadiene)

3D PDB for HMDB0302243 (Neophytadiene)

SMILES for HMDB0302243 (Neophytadiene)

INCHI for HMDB0302243 (Neophytadiene)

Structure for HMDB0302243 (Neophytadiene)

3D Structure for HMDB0302243 (Neophytadiene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra