NP-MRD: Showing NP-Card for Prephytoene diphosphate (NP0334718)

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Record Information

Version

2.0

Created at

2024-09-10 19:39:51 UTC

Updated at

2024-09-10 19:39:51 UTC

NP-MRD ID

NP0334718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Prephytoene diphosphate

Description

Prephytoene diphosphate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Prephytoene diphosphate was first documented in 1988 (PMID: 16578835). Based on a literature review a small amount of articles have been published on Prephytoene diphosphate (PMID: 12641468) (PMID: 8474436) (PMID: 1495965).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252322122D          

 49 49  0  0  0  0            999 V2000
 9983.6817 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.3950 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.9663 9980.2115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9985.1104 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.5497 9980.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.1354 9980.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9982.5518 9980.9242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9985.8257 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.4209 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5518 9981.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5411 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.8257 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.7063 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2565 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9916 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.7063 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9719 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.2770 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6852 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.5625 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.4006 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6852 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.8479 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1139 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.1331 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.8479 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8293 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.4186 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5447 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.7040 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2580 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5447 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.9895 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.2728 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.9895 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.5581 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.8435 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.1290 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.4144 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.1290 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.2652 9982.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.2658 9982.9894    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9984.0908 9982.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.6785 9983.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5508 9983.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5515 9984.2267    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8365 9984.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3764 9984.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.9642 9984.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  1  0  0  0
  4  8  2  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  3  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 10 41  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 42 45  1  0  0  0  0
M  END


  Mrv2104 05252322122D          

 49 49  0  0  0  0            999 V2000
 9983.6817 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.3950 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.9663 9980.2115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9985.1104 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.5497 9980.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.1354 9980.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9982.5518 9980.9242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9985.8257 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.4209 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5518 9981.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5411 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.8257 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.7063 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2565 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.9916 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.7063 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9719 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.2770 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6852 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.5625 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.4006 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6852 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.8479 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1139 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.1331 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.8479 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8293 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.4186 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5447 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.7040 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2580 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5447 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.9895 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.2728 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.9895 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.5581 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.8435 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.1290 9980.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.4144 9979.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.1290 9981.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.2652 9982.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.2658 9982.9894    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9984.0908 9982.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.6785 9983.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5508 9983.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5515 9984.2267    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8365 9984.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3764 9984.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.9642 9984.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  1  0  0  0
  4  8  2  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  3  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  3  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 10 41  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334718

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/s2

> <INCHI_KEY>
RVCNKTPCHZNAAO-DINSWSBDNA-N

> <FORMULA>
C40H68O7P2

> <MOLECULAR_WEIGHT>
722.925

> <EXACT_MASS>
722.444028526

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
85.05479219320411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy})phosphoryl]oxy}phosphonic acid

> <JCHEM_LOGP>
11.319583602

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2199490762788208

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7784528267665967

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
212.93760000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
prephytoene diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0    8636.2068628.960   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8637.5378629.728   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8634.8708629.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8638.8738628.960   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8635.9598630.818   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8633.3198629.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8634.0978631.059   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8640.2088629.728   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8631.9868628.960   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8634.0978632.599   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8641.5438628.960   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8640.2088631.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8630.6528629.728   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8642.8798629.728   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8629.3188628.960   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8630.6528631.269   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8644.2148628.960   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8627.9848629.728   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8645.5468629.728   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8626.6508628.960   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8646.8818628.960   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8645.5468631.269   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8625.3168629.728   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8648.2138629.728   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8623.9828628.960   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8625.3168631.269   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8649.5488628.960   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8622.6488629.728   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8650.8838629.728   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8621.3148628.960   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8652.2158628.960   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8650.8838631.269   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8619.9808629.728   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8618.6438628.960   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8619.9808631.269   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8617.3088629.728   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8615.9758628.960   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8614.6418629.728   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8613.3078628.960   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8614.6418631.269   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0    8635.4288633.371   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0    8635.4298634.914   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0    8636.9698634.914   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0    8636.2008636.247   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0    8634.0958635.681   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0    8634.0968637.223   0.000  0.00  0.00           P+0
HETATM   47  O   UNK     0    8632.7618637.990   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0    8635.6368637.224   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0    8634.8678638.557   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    6    7                                             
CONECT    4    2    8                                                       
CONECT    5    3                                                            
CONECT    6    9    3    7                                                  
CONECT    7   10    6    3                                                  
CONECT    8    4   11   12                                                  
CONECT    9    6   13                                                       
CONECT   10    7   41                                                       
CONECT   11    8   14                                                       
CONECT   12    8                                                            
CONECT   13    9   15   16                                                  
CONECT   14   11   17                                                       
CONECT   15   13   18                                                       
CONECT   16   13                                                            
CONECT   17   14   19                                                       
CONECT   18   15   20                                                       
CONECT   19   17   21   22                                                  
CONECT   20   18   23                                                       
CONECT   21   19   24                                                       
CONECT   22   19                                                            
CONECT   23   20   25   26                                                  
CONECT   24   21   27                                                       
CONECT   25   23   28                                                       
CONECT   26   23                                                            
CONECT   27   24   29                                                       
CONECT   28   25   30                                                       
CONECT   29   27   31   32                                                  
CONECT   30   28   33                                                       
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33   36                                                       
CONECT   35   33                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   42   10                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   46   42                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

View in JSmol

Synonyms

Value	Source
Prephytoene diphosphoric acid	Generator

Chemical Formula

C₄₀H₆₈O₇P₂

Average Mass

722.9250 Da

Monoisotopic Mass

722.44403 Da

IUPAC Name

{[hydroxy({[(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl]methoxy})phosphoryl]oxy}phosphonic acid

Traditional Name

prephytoene diphosphate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/s2

InChI Key

RVCNKTPCHZNAAO-DINSWSBDNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Organic pyrophosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

prephytoene diphosphate (CHEBI:17090 )
C40 isoprenoids (tetraterpenes) (C03427 )
C40 isoprenoids (tetraterpenes) (LMPR01070253 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	11.32	ChemAxon
pKa (Strongest Acidic)	1.78	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	24	ChemAxon
Refractivity	212.94 m³·mol⁻¹	ChemAxon
Polarizability	85.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Prephytoene diphosphate

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Iwata-Reuyl D, Math SK, Desai SB, Poulter CD: Bacterial phytoene synthase: molecular cloning, expression, and characterization of Erwinia herbicola phytoene synthase. Biochemistry. 2003 Mar 25;42(11):3359-65. doi: 10.1021/bi0206614. [PubMed:12641468 ]
Robinson GW, Tsay YH, Kienzle BK, Smith-Monroy CA, Bishop RW: Conservation between human and fungal squalene synthetases: similarities in structure, function, and regulation. Mol Cell Biol. 1993 May;13(5):2706-17. doi: 10.1128/mcb.13.5.2706-2717.1993. [PubMed:8474436 ]
Math SK, Hearst JE, Poulter CD: The crtE gene in Erwinia herbicola encodes geranylgeranyl diphosphate synthase. Proc Natl Acad Sci U S A. 1992 Aug 1;89(15):6761-4. doi: 10.1073/pnas.89.15.6761. [PubMed:1495965 ]
Dogbo O, Laferriere A, D'Harlingue A, Camara B: Carotenoid biosynthesis: Isolation and characterization of a bifunctional enzyme catalyzing the synthesis of phytoene. Proc Natl Acad Sci U S A. 1988 Oct;85(19):7054-8. doi: 10.1073/pnas.85.19.7054. [PubMed:16578835 ]

Showing NP-Card for Prephytoene diphosphate (NP0334718)

MOL for NP0334718 (Prephytoene diphosphate)

3D MOL for NP0334718 (Prephytoene diphosphate)

3D SDF for NP0334718 (Prephytoene diphosphate)

3D-SDF for NP0334718 (Prephytoene diphosphate)

PDB for NP0334718 (Prephytoene diphosphate)

3D PDB for NP0334718 (Prephytoene diphosphate)

SMILES for NP0334718 (Prephytoene diphosphate)

INCHI for NP0334718 (Prephytoene diphosphate)

Structure for NP0334718 (Prephytoene diphosphate)

3D Structure for NP0334718 (Prephytoene diphosphate)