Mrv0541 02231220292D          

 23 24  0  0  1  0            999 V2000
   13.6194  -12.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7944  -12.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819  -11.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7944  -10.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6194  -10.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0319  -11.4601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8569  -11.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2694  -10.7456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8569  -10.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0944  -10.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5069  -10.0311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0944   -9.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2694   -9.3167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3319  -10.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7444   -9.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5069   -8.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8569   -8.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0319  -10.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5569  -11.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444  -10.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7944   -9.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0799  -10.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819  -12.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 15 14  1  0  0  0  0
 16 12  1  6  0  0  0
 13 17  1  1  0  0  0
 18  9  1  6  0  0  0
 19  3  1  0  0  0  0
 20 19  2  0  0  0  0
 21  4  1  0  0  0  0
 22  4  1  0  0  0  0
 23  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029915

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)C(O)[C@H](O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12?,13+,14?,15-/m1/s1

> <INCHI_KEY>
WMHJCSAICLADIN-VKSCUUAMSA-N

> <FORMULA>
C16H26O7

> <MOLECULAR_WEIGHT>
330.3734

> <EXACT_MASS>
330.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37398326571235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-2,6,6-trimethyl-4-{[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carbaldehyde

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.7451987329999985

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200089793681446

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210560685405131

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428665543

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
81.18489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2,6,6-trimethyl-4-{[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
Picrocrocin

> <CAS>
138-55-6

$$$$