Mrv1652302052016282D          

 37 40  0  0  0  0            999 V2000
 9998.0682 9999.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9308 9998.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0703 9996.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7911 9996.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9308 9996.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6432 9997.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3557 9998.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0682 9997.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2183 9998.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5038 9997.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5038 9996.9200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.2183 9996.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3563 9999.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6419 9998.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6419 9998.1664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.3563 9997.7541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.9295 9997.7450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.9295 9996.9200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.6439 9996.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3583 9996.9200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.0707 9998.9913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.0707 9998.1664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.8553 9997.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3402 9998.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8553 9999.2464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.855310000.0714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.570010000.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.285510000.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.999310000.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.715010000.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.428610000.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.144310000.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.857910000.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1443 9999.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.999310001.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.140610000.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5700 9999.6589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11  4  1  6  0  0  0
 20  3  1  1  0  0  0
 12 18  1  0  0  0  0
 18  5  1  1  0  0  0
  9 17  1  0  0  0  0
 17  2  1  1  0  0  0
 15 17  1  0  0  0  0
 15  6  1  6  0  0  0
 20 16  1  0  0  0  0
 16  7  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  6  0  0  0
 26 27  1  0  0  0  0
 26 36  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 16 22  1  0  0  0  0
 22  8  1  6  0  0  0
 13 21  1  0  0  0  0
 21  1  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB022194

> <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])CC[C@]12C)[C@H](C)CCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1

> <INCHI_KEY>
GHCZAUBVMUEKKP-XROMFQGDSA-N

> <FORMULA>
C26H43NO5

> <MOLECULAR_WEIGHT>
449.6233

> <EXACT_MASS>
449.314123491

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.19389243425874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.608022284

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.791653018199504

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7732907141500656

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48930218820632587

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
122.07729999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022194

> <GENERIC_NAME>
Glycoursodeoxycholic acid

$$$$