Mrv1652308282100422D          

 42 45  0  0  1  0            999 V2000
    4.2685   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030   -0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438   -0.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    0.4446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8121    1.7952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0730    1.0959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9682    1.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6242    1.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5318    2.2807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7202    0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502   -1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0636    2.9114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8758    2.7662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2485    1.0691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8121    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2266   -0.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    0.7832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3674   -1.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393   -1.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    3.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    3.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    2.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    1.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    2.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    2.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    3.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    2.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14  1  1  1  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  6  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  2  1  6  0  0  0
 25 11  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  6  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 13  1  4  0  0  0
 27 20  2  0  0  0  0
 15 28  1  1  0  0  0
 29 20  1  0  0  0  0
 30 21  2  0  0  0  0
 31 21  1  0  0  0  0
 23 32  1  1  0  0  0
 24 33  1  1  0  0  0
 14 34  1  6  0  0  0
 15 35  1  6  0  0  0
 16 36  1  1  0  0  0
 17 37  1  1  0  0  0
 18 38  1  1  0  0  0
 19 39  1  6  0  0  0
 22 40  1  6  0  0  0
 23 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  CHG  1  29  -1
M  END
> <DATABASE_ID>
HMDB0242179

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/p-1/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1

> <INCHI_KEY>
ZQYUKJFJPJDMMR-ZDWCHQGWSA-M

> <FORMULA>
C26H42NO6

> <MOLECULAR_WEIGHT>
464.624

> <EXACT_MASS>
464.301761656

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.2875346075985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-N-(carboxymethyl)-4-[(1S,2R,5R,7R,8R,9S,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanecarboximidate

> <JCHEM_LOGP>
2.326592806401154

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.956538142584538

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8380724733406777

> <JCHEM_PKA_STRONGEST_BASIC>
1.9102376823390337

> <JCHEM_POLAR_SURFACE_AREA>
133.41

> <JCHEM_REFRACTIVITY>
134.4338

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-N-(carboxymethyl)-4-[(1S,2R,5R,7R,8R,9S,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0242179

> <GENERIC_NAME>
Glycohyocholate

$$$$