Mrv0541 02231219452D          

 36 39  0  0  1  0            999 V2000
   23.4310  -13.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1635  -16.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7415  -16.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7127  -11.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2275  -13.2791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3546  -11.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0347  -13.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0982  -12.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2910  -12.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5413  -12.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8037  -10.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1906  -13.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0174  -14.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1906  -14.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0110  -15.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4761  -13.9020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4894  -16.4112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4575  -16.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.9711  -14.0632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4761  -15.5520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7618  -15.1395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0043  -16.4170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1906  -15.1395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7618  -14.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7486  -16.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2327  -16.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2464  -15.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4644  -15.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4526  -14.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9711  -15.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1618  -11.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7133  -13.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1179  -16.1255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4684  -14.7418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0069  -17.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7338  -15.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 17  2  1  6  0  0  0
 18  3  1  6  0  0  0
  4 31  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  6  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 14 12  1  1  0  0  0
 15 13  1  1  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 32  1  6  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  1  0  0  0
 21 24  1  0  0  0  0
 21 34  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 35  1  1  0  0  0
 23 30  1  0  0  0  0
 23 36  1  6  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023188

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
USFJGINJGUIFSY-XZULNKEGSA-N

> <FORMULA>
C27H46O4

> <MOLECULAR_WEIGHT>
434.6517

> <EXACT_MASS>
434.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.41570405546709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanal

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.7560018126666685

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.071715106969688

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15943465417462444

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
123.64039999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanal

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023188

> <GENERIC_NAME>
3a,7a,12a-Trihydroxy-5b-cholestan-26-al

$$$$