Mrv0541 08291401072D          

 35 38  0  0  1  0            999 V2000
   -1.4006    1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    1.7059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8934    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -0.9498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0380    2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -1.7195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9554   -1.8469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4375   -1.2047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7290    1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -0.4351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5263    1.9851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1085    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    0.9767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4007   -1.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    3.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -2.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -2.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -1.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    2.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741    2.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -2.4891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -1.9743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    2.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -0.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  1  1  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  6  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
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 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 19  5  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20  6  1  0  0  0  0
 20  7  1  0  0  0  0
 20 16  1  0  0  0  0
 21  8  1  0  0  0  0
 22 12  2  0  0  0  0
 13 23  1  1  0  0  0
 14 24  1  1  0  0  0
 15 25  1  1  0  0  0
 18 26  1  6  0  0  0
 27 11  1  0  0  0  0
 27 17  1  0  0  0  0
 17 28  1  6  0  0  0
 20 28  1  1  0  0  0
  9 29  1  6  0  0  0
 11 30  1  1  0  0  0
 13 31  1  6  0  0  0
 14 32  1  1  0  0  0
 15 33  1  6  0  0  0
 34 16  1  0  0  0  0
 17 35  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM003053

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C)C[C@@]2(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C=C(C)C3(CC3)[C@@](C)(O)C2([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16?,17+,18+,20-/m1/s1

> <INCHI_KEY>
GPHSJPVUEZFIDE-VGFVQWJBSA-N

> <FORMULA>
C20H30O8

> <MOLECULAR_WEIGHT>
398.4474

> <EXACT_MASS>
398.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.10934833510403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2'R,4'S,7'aR)-4'-hydroxy-2',4',6'-trimethyl-7'a-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1',2',3',3'a,4',7'a-hexahydrospiro[cyclopropane-1,5'-indene]-3'-one

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.7217462806666661

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.14230643854632

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.202545137343606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083856141958

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
97.15099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2'R,4'S,7'aR)-4'-hydroxy-2',4',6'-trimethyl-7'a-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2',3'a-dihydro-1'H-spiro[cyclopropane-1,5'-indene]-3'-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4093

> <NAME>
Ptaquiloside

> <CAS>
87625-62-5

> <SYNONYMS>
Braxin C

> <TYPES>
Organic Compound; Plant Toxin; Natural Compound; PFAS; Phytotoxin

$$$$