Mrv1652302052018532D          

 36 39  0  0  0  0            999 V2000
10000.021310001.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8836 9999.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7435 9997.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8836 9997.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5962 9998.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3087 9999.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.0213 9998.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8823 9998.9568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8823 9998.1317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5968 9997.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3113 9998.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.309310000.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.594810000.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.3093 9998.9659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.1710 9999.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4565 9998.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4565 9998.1317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.1710 9997.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.023810000.2033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0238 9999.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.8084 9999.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2933 9999.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.808410000.4583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.808410001.2833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.524110001.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.237710001.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.953410001.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.667010001.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10004.382710001.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.096310001.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.812010001.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.096310000.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.953410002.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.093710001.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.524110000.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
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  9  4  1  1  0  0  0
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M  END
> <DATABASE_ID>
BMDB0000698

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[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/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1

> <INCHI_KEY>
XBSQTYHEGZTYJE-OETIFKLTSA-N

> <FORMULA>
C26H43NO4

> <MOLECULAR_WEIGHT>
433.6239

> <EXACT_MASS>
433.319208869

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.31536464563915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.9167870809999994

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.94682470220906

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7732726092807374

> <JCHEM_PKA_STRONGEST_BASIC>
-1.114714379730807

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
120.48479999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000698

> <GENERIC_NAME>
Lithocholic acid glycine conjugate

> <SYNONYMS>
3a-Hydroxy-5b-cholanic acid glycine ester; 3a-Hydroxy-5b-cholanoylglycine; 3a-Hydroxy-N-(carboxymethyl)-5b-cholan-24-amide; 3alpha-hydroxy-5beta-cholan-24-oate; 3alpha-hydroxy-5beta-cholan-24-oic acid; 3alpha-hydroxy-5beta-cholan-24-oic acid N-(carboxymethyl)amide; glycolithocholate; Glycolithocholic acid; Lithocholic acid glycine conjugate; Lithocholic acid glycine conjugic acid; lithocholoyglycine; Lithocholylglycine; N-(3a-hydroxy-5b-cholan-24-oyl)-Glycine; N-(3a-Hydroxy-5b-cholanoyl)glycine; N-(carboxymethyl)-3a-hydroxy-5b-Cholan-24-amide

$$$$