638958
  -OEChem-10112120592D

 41 42  0     1  0  0  0  0  0999 V2000
    2.0000   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    0.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    3.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.6907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660   -2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -3.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -4.0333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -4.0333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -3.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -2.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -2.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -1.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384   -2.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -1.1537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -2.6586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855   -2.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    0.6403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095    1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882    1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5427    0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    3.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 40  1  0  0  0  0
  4 17  2  0  0  0  0
  5 21  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  6  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638958

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
381

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAACAAAkIAAAiAEGCMgIJzaCFRKCcUAl4BUImQeI7vzuoAABCAAYAABAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(5R)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>R</I>)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione

> <PUBCHEM_IUPAC_NAME>
(5R)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R)-5-methyl-13,15-bis(oxidanyl)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3/t10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VDUIGYAPSXCJFC-SNVBAGLBSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
292.13107373

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20O5

> <PUBCHEM_MOLECULAR_WEIGHT>
292.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCCCC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CCCCCC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.13107373

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
63

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  6
13  15  8
13  18  8
15  19  8
18  20  8
19  21  8
20  21  8

$$$$
