Showing metabocard for Geranyl diphosphate (MMDBc0031147)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:37:13 UTC
Update Date2022-08-31 17:58:54 UTC
Metabolite IDMMDBc0031147
Metabolite Identification
Common NameGeranyl diphosphate
DescriptionGeranyl diphosphate is regarded as a key intermediate in the steroid, isoprene and terpene biosynthesis pathways and is used in the biosynthesis of farnesyl pyrophosphate, geranylgeranyl pyrophosphate, cholesterol, terpenes and terpenoids. (wikipedia).↵
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f91f4b13040>


  Mrv0541 10101211182D          

 53 52  0  0  0  0            999 V2000
    5.6645    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
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 21 13  1  0  0  0  0
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 23 15  1  0  0  0  0
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 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
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 33  1  1  0  0  0  0
 33  2  1  0  0  0  0
 33 17  2  0  0  0  0
 34  3  1  0  0  0  0
 34  4  1  0  0  0  0
 34 18  2  0  0  0  0
 35  5  1  0  0  0  0
 35  6  1  0  0  0  0
 35 19  2  0  0  0  0
 36  7  1  0  0  0  0
 36  8  1  0  0  0  0
 36 20  2  0  0  0  0
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 38 10  1  0  0  0  0
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 39 23  1  0  0  0  0
 39 27  2  0  0  0  0
 40 12  1  0  0  0  0
 40 24  1  0  0  0  0
 40 28  2  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  1  0  0  0  0
 48 41  2  0  0  0  0
 48 43  1  0  0  0  0
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 49 42  2  0  0  0  0
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 50 25  1  0  0  0  0
 51 26  1  0  0  0  0
 52 27  1  0  0  0  0
 53 28  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f91f4b13040>

Download
3D SDF for #<Metabolite:0x00007f91f4b13040>

  Mrv0541 10101211182D          

 53 52  0  0  0  0            999 V2000
    5.6645    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33  1  1  0  0  0  0
 33  2  1  0  0  0  0
 33 17  2  0  0  0  0
 34  3  1  0  0  0  0
 34  4  1  0  0  0  0
 34 18  2  0  0  0  0
 35  5  1  0  0  0  0
 35  6  1  0  0  0  0
 35 19  2  0  0  0  0
 36  7  1  0  0  0  0
 36  8  1  0  0  0  0
 36 20  2  0  0  0  0
 37  9  1  0  0  0  0
 37 21  1  0  0  0  0
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 38 22  1  0  0  0  0
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 39 23  1  0  0  0  0
 39 27  2  0  0  0  0
 40 12  1  0  0  0  0
 40 24  1  0  0  0  0
 40 28  2  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  1  0  0  0  0
 48 41  2  0  0  0  0
 48 43  1  0  0  0  0
 48 44  1  0  0  0  0
 48 47  1  0  0  0  0
 49 42  2  0  0  0  0
 49 45  1  0  0  0  0
 49 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50 25  1  0  0  0  0
 51 26  1  0  0  0  0
 52 27  1  0  0  0  0
 53 28  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031147

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O7P2/c1-33(2)17-13-21-37(9)25-29-43-48(41,44-30-26-38(10)22-14-18-34(3)4)47-49(42,45-31-27-39(11)23-15-19-35(5)6)46-32-28-40(12)24-16-20-36(7)8/h17-20,25-28H,13-16,21-24,29-32H2,1-12H3/b37-25+,38-26+,39-27+,40-28+

> <INCHI_KEY>
CNCHONBZLLTYBW-NISPWTRESA-N

> <FORMULA>
C40H68O7P2

> <MOLECULAR_WEIGHT>
722.9112

> <EXACT_MASS>
722.444027554

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
85.35835529437932

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2E)-3,7-dimethylocta-2,6-dien-1-yl {[bis({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy})phosphoryl]oxy}phosphonate

> <ALOGPS_LOGP>
6.97

> <JCHEM_LOGP>
12.153782047666665

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.101038459893346

> <JCHEM_POLAR_SURFACE_AREA>
80.29000000000002

> <JCHEM_REFRACTIVITY>
215.13719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(2E)-3,7-dimethylocta-2,6-dien-1-yl {bis[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxyphosphoryl}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f91f4b13040>
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PDB for #<Metabolite:0x00007f91f4b13040>
HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   49  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   50  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   33                                                            
CONECT    2   33                                                            
CONECT    3   34                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   36                                                            
CONECT    9   37                                                            
CONECT   10   38                                                            
CONECT   11   39                                                            
CONECT   12   40                                                            
CONECT   13   17   21                                                       
CONECT   14   18   22                                                       
CONECT   15   19   23                                                       
CONECT   16   20   24                                                       
CONECT   17   13   33                                                       
CONECT   18   14   34                                                       
CONECT   19   15   35                                                       
CONECT   20   16   36                                                       
CONECT   21   13   37                                                       
CONECT   22   14   38                                                       
CONECT   23   15   39                                                       
CONECT   24   16   40                                                       
CONECT   25   29   37   50                                                  
CONECT   26   30   38   51                                                  
CONECT   27   31   39   52                                                  
CONECT   28   32   40   53                                                  
CONECT   29   25   43                                                       
CONECT   30   26   44                                                       
CONECT   31   27   45                                                       
CONECT   32   28   46                                                       
CONECT   33    1    2   17                                                  
CONECT   34    3    4   18                                                  
CONECT   35    5    6   19                                                  
CONECT   36    7    8   20                                                  
CONECT   37    9   21   25                                                  
CONECT   38   10   22   26                                                  
CONECT   39   11   23   27                                                  
CONECT   40   12   24   28                                                  
CONECT   41   48                                                            
CONECT   42   49                                                            
CONECT   43   29   48                                                       
CONECT   44   30   48                                                       
CONECT   45   31   49                                                       
CONECT   46   32   49                                                       
CONECT   47   48   49                                                       
CONECT   48   41   43   44   47                                             
CONECT   49   42   45   46   47                                             
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

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3D PDB for #<Metabolite:0x00007f91f4b13040>
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SMILES for #<Metabolite:0x00007f91f4b13040>
[H]\C(COP(=O)(OC\C([H])=C(/C)CCC=C(C)C)OP(=O)(OC\C([H])=C(/C)CCC=C(C)C)OC\C([H])=C(/C)CCC=C(C)C)=C(\C)CCC=C(C)C
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INCHI for #<Metabolite:0x00007f91f4b13040>
InChI=1S/C40H68O7P2/c1-33(2)17-13-21-37(9)25-29-43-48(41,44-30-26-38(10)22-14-18-34(3)4)47-49(42,45-31-27-39(11)23-15-19-35(5)6)46-32-28-40(12)24-16-20-36(7)8/h17-20,25-28H,13-16,21-24,29-32H2,1-12H3/b37-25+,38-26+,39-27+,40-28+
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Synonyms
ValueSource
Geranyl diphosphoric acidGenerator
Molecular FormulaC40H68O7P2
Average Mass722.9112
Monoisotopic Mass722.444027554
IUPAC Namebis(2E)-3,7-dimethylocta-2,6-dien-1-yl {[bis({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy})phosphoryl]oxy}phosphonate
Traditional Namebis(2E)-3,7-dimethylocta-2,6-dien-1-yl {bis[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxyphosphoryl}oxyphosphonate
CAS Registry Number763-10-0
SMILES
[H]\C(COP(=O)(OC\C([H])=C(/C)CCC=C(C)C)OP(=O)(OC\C([H])=C(/C)CCC=C(C)C)OC\C([H])=C(/C)CCC=C(C)C)=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C40H68O7P2/c1-33(2)17-13-21-37(9)25-29-43-48(41,44-30-26-38(10)22-14-18-34(3)4)47-49(42,45-31-27-39(11)23-15-19-35(5)6)46-32-28-40(12)24-16-20-36(7)8/h17-20,25-28H,13-16,21-24,29-32H2,1-12H3/b37-25+,38-26+,39-27+,40-28+
InChI KeyCNCHONBZLLTYBW-NISPWTRESA-N