Marvin  05270817452D          

 30 31  0  0  1  0            999 V2000
    0.7145    0.8130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.4245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0001    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    3.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    4.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    4.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    3.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    4.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    4.1128    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0017    4.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    4.1129    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5727    4.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  1  0  0  0
  1  2  1  0  0  0  0
 12  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 13  1  6  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 16 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 14  2  0  0  0  0
 15 19  1  0  0  0  0
 17 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  1  0  0  0  0
 25 21  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 27 24  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <ID>
CHEBI:30939

> <NAME>
5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate

> <DEFINITION>
The 5α,9α,10β-diastereomer of copalyl diphosphate.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10760; CHEBI:29558

> <SYNONYM>
Labdadienyl diphosphate; copalyl diphosphate; Copalyl diphosphate; (+)-Copalyl diphosphate

> <IUPAC_NAME>
3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate; 1alpha,4aalpha,8abeta-labda-8(20),13-dien-15-yl trihydrogen diphosphate

> <FORMULA>
C20H36O7P2

> <MASS>
450.44316

> <MONOISOTOPIC_MASS>
450.19363

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C

> <INCHI>
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+/m0/s1

> <INCHIKEY>
JCAIWDXKLCEQEO-ATPOGHATSA-N

> <KEGG_COMPOUND_ACCESSION>
C11901

> <KNAPSACK_ACCESSION>
C00000876

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0104030002

$$$$