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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 02:50:08 UTC

Update Date

2021-09-23 02:50:08 UTC

HMDB ID

HMDB0301826

Secondary Accession Numbers

None

Metabolite Identification

Common Name

ent-Copalyl diphosphate

Description

Ent-copalyl diphosphate, also known as (-)-copalyl diphosphoric acid or 5a,9a,10b-labda-8(20),13-dien-15-yl diphosphate, is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Thus, ent-copalyl diphosphate is considered to be an isoprenoid lipid molecule. Ent-copalyl diphosphate is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Ent-copalyl diphosphate can be found in a number of food items such as german camomile, sweet basil, eggplant, and cardoon, which makes ent-copalyl diphosphate a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1652301112022522D          

 29 30  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  2  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
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    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
    3.5724   -1.2375    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
    2.1434   -1.2375    0.0000 C   0  0  1  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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END

HMDB0301826
     RDKit          3D
ent-Copalyl diphosphate
 65 66  0  0  0  0  0  0  0  0999 V2000
    0.0188   -0.7867    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -0.3523    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -1.3153   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -0.9351   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -0.2852   -0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4788   -0.4699   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -0.2812   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   -1.9401    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    0.4105    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872    0.8912    1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    1.6316    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    1.1036    0.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8387    2.0671   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    1.0305    0.5179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2737    1.8252   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    2.0501   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    0.9462   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    0.0780   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    0.6862    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630   -0.4397    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.0024    1.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1178   -1.3328    1.3661 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0518   -1.9385    2.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310   -2.4155    0.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881   -0.8043    1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -0.7396   -0.5530 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.5670   -0.9024   -0.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099   -1.9734   -1.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764    0.7830   -1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -0.1390    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -1.8243    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4280   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -2.3062    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -0.2583   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.8279   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -0.8752    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6705    0.5103   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682   -1.1988   -2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -0.0887   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -2.5706   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164   -1.9559    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -2.3311    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292   -0.1925    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547    1.2734    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    0.0411    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    1.5868    2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    1.5563    2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    2.7281    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    2.0082   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    1.9135   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    3.1062   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    1.4909    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    2.8209   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    1.3388   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    2.6327    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    2.8490   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    0.4027   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    0.2845   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -0.9746   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    1.3528    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.1739    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -0.9916    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -2.9938    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8386   -2.8037   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2982    1.4493   -1.0139 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  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 14  2  1  0
 12  5  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  1
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  1
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 24 63  1  0
 28 64  1  0
 29 65  1  0
M  END


  Mrv1652301112022522D          

 29 30  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  2  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
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    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
    3.5724   -1.2375    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
    2.1434   -1.2375    0.0000 C   0  0  1  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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301826

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/COP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1

> <INCHI_KEY>
JCAIWDXKLCEQEO-PGHZQYBFSA-N

> <FORMULA>
C20H36O7P2

> <MOLECULAR_WEIGHT>
450.4432

> <EXACT_MASS>
450.19362653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.28633429373491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[({[(2E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.613945935999999

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.204340614405425

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186921378312

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
113.79959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-copalyl diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301826
     RDKit          3D
ent-Copalyl diphosphate
 65 66  0  0  0  0  0  0  0  0999 V2000
    0.0188   -0.7867    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -0.3523    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -1.3153   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -0.9351   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -0.2852   -0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4788   -0.4699   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -0.2812   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   -1.9401    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    0.4105    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872    0.8912    1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    1.6316    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    1.1036    0.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8387    2.0671   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    1.0305    0.5179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2737    1.8252   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    2.0501   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    0.9462   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    0.0780   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    0.6862    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630   -0.4397    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.0024    1.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1178   -1.3328    1.3661 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0518   -1.9385    2.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310   -2.4155    0.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881   -0.8043    1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -0.7396   -0.5530 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.5670   -0.9024   -0.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099   -1.9734   -1.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764    0.7830   -1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -0.1390    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -1.8243    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4280   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -2.3062    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -0.2583   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.8279   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -0.8752    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6705    0.5103   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682   -1.1988   -2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -0.0887   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -2.5706   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164   -1.9559    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -2.3311    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292   -0.1925    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547    1.2734    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    0.0411    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    1.5868    2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    1.5563    2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    2.7281    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    2.0082   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    1.9135   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    3.1062   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    1.4909    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    2.8209   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    1.3388   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    2.6327    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    2.8490   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    0.4027   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    0.2845   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -0.9746   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    1.3528    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.1739    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -0.9916    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -2.9938    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8386   -2.8037   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2982    1.4493   -1.0139 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  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 14  2  1  0
 12  5  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  1
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  1
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 24 63  1  0
 28 64  1  0
 29 65  1  0
M  END

HEADER    PROTEIN                                 11-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-JAN-20         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.345   1.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0       1.334 -11.550   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      -0.206 -11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.874 -11.550   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0       2.667 -13.860   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.897 -15.194   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.437 -12.526   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    5   10   18                                             
CONECT   18   17                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0301826
HETATM    1  C1  UNL     1       0.019  -0.787   1.732  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.585  -0.352   0.650  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.855  -1.315  -0.451  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.195  -0.935  -1.106  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.011  -0.285  -0.001  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.479  -0.470  -0.236  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.894  -0.281  -1.678  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.773  -1.940   0.109  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.285   0.410   0.682  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.487   0.891   1.868  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.247   1.632   1.482  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.559   1.104   0.270  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.839   2.067  -0.862  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.036   1.031   0.518  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.274   1.825  -0.451  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.155   2.050  -0.157  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.103   0.946  -0.067  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.327   0.078  -1.274  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.820   0.686   1.046  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.763  -0.440   1.079  1.00  0.00           C  
HETATM   21  O1  UNL     1       5.080  -0.002   1.339  1.00  0.00           O  
HETATM   22  P1  UNL     1       6.118  -1.333   1.366  1.00  0.00           P  
HETATM   23  O2  UNL     1       6.052  -1.939   2.744  1.00  0.00           O  
HETATM   24  O3  UNL     1       5.631  -2.416   0.166  1.00  0.00           O  
HETATM   25  O4  UNL     1       7.688  -0.804   1.098  1.00  0.00           O  
HETATM   26  P2  UNL     1       8.056  -0.740  -0.553  1.00  0.00           P  
HETATM   27  O5  UNL     1       9.567  -0.902  -0.684  1.00  0.00           O  
HETATM   28  O6  UNL     1       7.310  -1.973  -1.412  1.00  0.00           O  
HETATM   29  O7  UNL     1       7.576   0.783  -1.128  1.00  0.00           O  
HETATM   30  H1  UNL     1       0.249  -0.139   2.578  1.00  0.00           H  
HETATM   31  H2  UNL     1       0.306  -1.824   1.804  1.00  0.00           H  
HETATM   32  H3  UNL     1      -0.075  -1.428  -1.191  1.00  0.00           H  
HETATM   33  H4  UNL     1      -1.064  -2.306   0.062  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.029  -0.258  -1.960  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.738  -1.828  -1.453  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.772  -0.875   0.934  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.671   0.510  -1.782  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.368  -1.199  -2.081  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.020  -0.089  -2.332  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.681  -2.571  -0.813  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.816  -1.956   0.481  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.038  -2.331   0.828  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.129  -0.193   1.077  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.755   1.273   0.156  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.282   0.041   2.558  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.140   1.587   2.436  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.537   1.556   2.353  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.449   2.728   1.385  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.901   2.008  -1.178  1.00  0.00           H  
HETATM   50  H21 UNL     1      -2.233   1.913  -1.752  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.749   3.106  -0.425  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.911   1.491   1.572  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.755   2.821  -0.684  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.299   1.339  -1.497  1.00  0.00           H  
HETATM   55  H26 UNL     1       1.277   2.633   0.826  1.00  0.00           H  
HETATM   56  H27 UNL     1       1.547   2.849  -0.890  1.00  0.00           H  
HETATM   57  H28 UNL     1       1.663   0.403  -2.094  1.00  0.00           H  
HETATM   58  H29 UNL     1       3.380   0.285  -1.605  1.00  0.00           H  
HETATM   59  H30 UNL     1       2.216  -0.975  -1.011  1.00  0.00           H  
HETATM   60  H31 UNL     1       2.648   1.353   1.886  1.00  0.00           H  
HETATM   61  H32 UNL     1       3.526  -1.174   1.890  1.00  0.00           H  
HETATM   62  H33 UNL     1       3.833  -0.992   0.129  1.00  0.00           H  
HETATM   63  H34 UNL     1       4.883  -2.994   0.466  1.00  0.00           H  
HETATM   64  H35 UNL     1       7.839  -2.804  -1.375  1.00  0.00           H  
HETATM   65  H36 UNL     1       8.298   1.449  -1.014  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   14
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   12   36
CONECT    6    7    8    9
CONECT    7   37   38   39
CONECT    8   40   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   14
CONECT   13   49   50   51
CONECT   14   15   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   19   19
CONECT   18   57   58   59
CONECT   19   20   60
CONECT   20   21   61   62
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   63
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   64
CONECT   29   65
END

HMDB0301826
     RDKit          3D
ent-Copalyl diphosphate
 65 66  0  0  0  0  0  0  0  0999 V2000
    0.0188   -0.7867    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -0.3523    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -1.3153   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -0.9351   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -0.2852   -0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4788   -0.4699   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -0.2812   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   -1.9401    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    0.4105    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872    0.8912    1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    1.6316    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    1.1036    0.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8387    2.0671   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    1.0305    0.5179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2737    1.8252   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    2.0501   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    0.9462   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    0.0780   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    0.6862    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630   -0.4397    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.0024    1.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1178   -1.3328    1.3661 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0518   -1.9385    2.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310   -2.4155    0.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881   -0.8043    1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -0.7396   -0.5530 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.5670   -0.9024   -0.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099   -1.9734   -1.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764    0.7830   -1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -0.1390    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -1.8243    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4280   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -2.3062    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -0.2583   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.8279   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -0.8752    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6705    0.5103   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682   -1.1988   -2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -0.0887   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -2.5706   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164   -1.9559    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -2.3311    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292   -0.1925    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547    1.2734    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    0.0411    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    1.5868    2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    1.5563    2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    2.7281    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    2.0082   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    1.9135   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    3.1062   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    1.4909    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    2.8209   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    1.3388   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    2.6327    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    2.8490   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    0.4027   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    0.2845   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -0.9746   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    1.3528    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.1739    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -0.9916    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -2.9938    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8386   -2.8037   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2982    1.4493   -1.0139 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  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 14  2  1  0
 12  5  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  1
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  1
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 24 63  1  0
 28 64  1  0
 29 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Copalyl diphosphate	ChEBI
5alpha,9alpha,10beta-Labda-8(20),13-dien-15-yl diphosphate	ChEBI
ent-Copalyl diphosphate	ChEBI
(-)-Copalyl diphosphoric acid	Generator
5a,9a,10b-Labda-8(20),13-dien-15-yl diphosphate	Generator
5a,9a,10b-Labda-8(20),13-dien-15-yl diphosphoric acid	Generator
5alpha,9alpha,10beta-Labda-8(20),13-dien-15-yl diphosphoric acid	Generator
5Α,9α,10β-labda-8(20),13-dien-15-yl diphosphate	Generator
5Α,9α,10β-labda-8(20),13-dien-15-yl diphosphoric acid	Generator
ent-Copalyl diphosphoric acid	Generator
5b,9a,10a-Labda-8(20),13-dien-15-yl diphosphate	Generator
5b,9a,10a-Labda-8(20),13-dien-15-yl diphosphoric acid	Generator
5beta,9alpha,10alpha-Labda-8(20),13-dien-15-yl diphosphoric acid	Generator
5Β,9α,10α-labda-8(20),13-dien-15-yl diphosphate	Generator
5Β,9α,10α-labda-8(20),13-dien-15-yl diphosphoric acid	Generator

Chemical Formula

C₂₀H₃₆O₇P₂

Average Molecular Weight

450.4432

Monoisotopic Molecular Weight

450.19362653

IUPAC Name

[({[(2E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

Traditional Name

(-)-copalyl diphosphate

CAS Registry Number

Not Available

SMILES

C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/COP(O)(=O)OP(O)(O)=O

InChI Identifier

InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1

InChI Key

JCAIWDXKLCEQEO-PGHZQYBFSA-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
Organic pyrophosphate
Isoprenoid phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

copalyl diphosphate (CHEBI:28151 )
Labdane and halimane diterpenoids (C06089 )
Labdanes (C06089 )
Labdane and halimane diterpenoids (LMPR0104030001 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Peanut (FooDB: FOOD00016)
Hazelnut (FooDB: FOOD00376)
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	3.5	ALOGPS
logP	4.61	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	113.8 m³·mol⁻¹	ChemAxon
Polarizability	46.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	207.334	32859911
AllCCS	[M+H-H2O]+	205.362	32859911
AllCCS	[M+Na]+	209.659	32859911
AllCCS	[M+NH4]+	209.143	32859911
AllCCS	[M-H]-	203.418	32859911
AllCCS	[M+Na-2H]-	204.986	32859911
AllCCS	[M+HCOO]-	206.854	32859911
DeepCCS	[M-2H]-	233.779	30932474
DeepCCS	[M+Na]+	209.203	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ent-Copalyl diphosphate,1TMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3242.1	Semi standard non polar	33892256
ent-Copalyl diphosphate,1TMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	2940.6	Standard non polar	33892256
ent-Copalyl diphosphate,1TMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	4099.2	Standard polar	33892256
ent-Copalyl diphosphate,1TMS,isomer #2	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3243.6	Semi standard non polar	33892256
ent-Copalyl diphosphate,1TMS,isomer #2	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	2941.1	Standard non polar	33892256
ent-Copalyl diphosphate,1TMS,isomer #2	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	4137.0	Standard polar	33892256
ent-Copalyl diphosphate,2TMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3259.1	Semi standard non polar	33892256
ent-Copalyl diphosphate,2TMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3007.7	Standard non polar	33892256
ent-Copalyl diphosphate,2TMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3878.5	Standard polar	33892256
ent-Copalyl diphosphate,2TMS,isomer #2	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3264.0	Semi standard non polar	33892256
ent-Copalyl diphosphate,2TMS,isomer #2	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2985.7	Standard non polar	33892256
ent-Copalyl diphosphate,2TMS,isomer #2	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3867.8	Standard polar	33892256
ent-Copalyl diphosphate,3TMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3261.6	Semi standard non polar	33892256
ent-Copalyl diphosphate,3TMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3049.4	Standard non polar	33892256
ent-Copalyl diphosphate,3TMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3572.3	Standard polar	33892256
ent-Copalyl diphosphate,1TBDMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3447.6	Semi standard non polar	33892256
ent-Copalyl diphosphate,1TBDMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3134.1	Standard non polar	33892256
ent-Copalyl diphosphate,1TBDMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4236.0	Standard polar	33892256
ent-Copalyl diphosphate,1TBDMS,isomer #2	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3444.3	Semi standard non polar	33892256
ent-Copalyl diphosphate,1TBDMS,isomer #2	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3143.8	Standard non polar	33892256
ent-Copalyl diphosphate,1TBDMS,isomer #2	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4263.5	Standard polar	33892256
ent-Copalyl diphosphate,2TBDMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3654.1	Semi standard non polar	33892256
ent-Copalyl diphosphate,2TBDMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3349.4	Standard non polar	33892256
ent-Copalyl diphosphate,2TBDMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4022.6	Standard polar	33892256
ent-Copalyl diphosphate,2TBDMS,isomer #2	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3652.5	Semi standard non polar	33892256
ent-Copalyl diphosphate,2TBDMS,isomer #2	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3313.2	Standard non polar	33892256
ent-Copalyl diphosphate,2TBDMS,isomer #2	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4037.3	Standard polar	33892256
ent-Copalyl diphosphate,3TBDMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3811.0	Semi standard non polar	33892256
ent-Copalyl diphosphate,3TBDMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3505.0	Standard non polar	33892256
ent-Copalyl diphosphate,3TBDMS,isomer #1	C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3779.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - ent-Copalyl diphosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2022-08-08	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Copalyl diphosphate 10V, Positive-QTOF	splash10-0fk9-1193500000-80a53ed3a92a780875ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Copalyl diphosphate 20V, Positive-QTOF	splash10-00di-3191000000-da862b04ee01c61432bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Copalyl diphosphate 40V, Positive-QTOF	splash10-0a4i-4290100000-2ef67da8849f6a703b64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Copalyl diphosphate 10V, Negative-QTOF	splash10-0002-0400900000-e5209376f39e253d9b1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Copalyl diphosphate 20V, Negative-QTOF	splash10-057i-7900100000-cf4dafa1e7f4a394a34a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Copalyl diphosphate 40V, Negative-QTOF	splash10-004i-9000000000-bcbcba34c5e4d576fad7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Copalyl diphosphate 10V, Positive-QTOF	splash10-0udi-0033900000-543a6e6718b9453fbf16	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Copalyl diphosphate 20V, Positive-QTOF	splash10-05g0-3292000000-26d74184f1f7cde25cac	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Copalyl diphosphate 40V, Positive-QTOF	splash10-0uk9-3890000000-37fb73038cc4395923d1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Copalyl diphosphate 10V, Negative-QTOF	splash10-0002-0000900000-582b037b919c4a7e747f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Copalyl diphosphate 20V, Negative-QTOF	splash10-002b-9005800000-b235dd3d2631989202f3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Copalyl diphosphate 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	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

FDB001467

KNApSAcK ID

Not Available

Chemspider ID

4444419

KEGG Compound ID

C06089

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

28151

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 ent-Copalyl diphosphate (HMDB0301826)

MOL for HMDB0301826 (ent-Copalyl diphosphate)

3D MOL for HMDB0301826 (ent-Copalyl diphosphate)

3D SDF for HMDB0301826 (ent-Copalyl diphosphate)

3D-SDF for HMDB0301826 (ent-Copalyl diphosphate)

PDB for HMDB0301826 (ent-Copalyl diphosphate)

3D PDB for HMDB0301826 (ent-Copalyl diphosphate)

SMILES for HMDB0301826 (ent-Copalyl diphosphate)

INCHI for HMDB0301826 (ent-Copalyl diphosphate)

Structure for HMDB0301826 (ent-Copalyl diphosphate)

3D Structure for HMDB0301826 (ent-Copalyl diphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra