Ketcher 11131715372D 1   1.00000     0.00000     0

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    8.9843   -8.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5827   -3.5183    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5828   -2.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  1     0  0
  1  2  1  0     0  0
  2 12  1  6     0  0
  1  3  1  0     0  0
  3 11  1  1     0  0
  3  4  1  0     0  0
  3  5  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
  4  9  1  0     0  0
  4 10  1  0     0  0
  7 10  2  0     0  0
 10 28  1  0     0  0
 15 13  1  0     0  0
 13 17  1  0     0  0
 14 13  2  0     0  0
 14 18  1  0     0  0
 16 15  1  0     0  0
 18 19  1  0     0  0
 19 26  1  0     0  0
 20 26  1  0     0  0
 24 20  1  0     0  0
 21 24  2  0     0  0
 22 24  1  0     0  0
 26 23  2  0     0  0
 24 25  1  0     0  0
 26 27  1  0     0  0
  4 29  1  6     0  0
  1 30  1  6     0  0
M  END
> <ID>
CHEBI:139033

> <NAME>
(-)-kolavenyl diphosphate

> <DEFINITION>
A diterpenyl phosphate that is the O-diphospho derivative of (−)-kolavenol

> <STAR>
3

> <SYNONYM>
(-)-kolavenyl pyrophosphate

> <IUPAC_NAME>
(2E)-3-methyl-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate

> <FORMULA>
C20H36O7P2

> <MASS>
450.444

> <MONOISOTOPIC_MASS>
450.19363

> <CHARGE>
0

> <SMILES>
[C@@]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)([C@H](C)CC[C@@]2([C@]1([H])CCC=C2C)C)C

> <INCHI>
InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,19+,20+/m1/s1

> <INCHIKEY>
LKJRXYMJDDAXEN-UUMJGGROSA-N

> <METACYC_ACCESSION>
CPD-20259

> <PUBMED_CITATION>
26603275; 27801964; 28204567

$$$$