Ginsenoside Rh1
  Mrv2104 06072104282D          

 45 49  0  0  1  0            999 V2000
    2.7672   -2.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -1.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    1.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -3.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -4.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -3.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411   -2.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -0.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2060    0.2587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7772    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -0.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2060    1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772    1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.4963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7640   -1.4483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9866    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480   -1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -0.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728   -1.0247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4797   -0.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -2.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -2.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3066    3.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -3.5081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2025   -3.9179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9121   -2.6776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5628    3.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -3.5026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6250   -2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    4.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6263    4.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9210    3.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
 35  1  1  6  0  0  0
 19  2  1  1  0  0  0
 28  3  1  1  0  0  0
 30  4  1  1  0  0  0
  5 35  1  0  0  0  0
  5 39  1  0  0  0  0
 37  6  1  1  0  0  0
 38  7  1  6  0  0  0
 41  8  1  1  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  1  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 26  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 27  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 30  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 24 29  1  0  0  0  0
 28 29  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 38 41  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  6  0  0  0
 40 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000953

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCCC(C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20?,21-,22+,23-,24?,25+,26?,27-,28+,29-,30?,31-,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
RAQNTCRNSXYLAH-GMRSYGDLSA-N

> <FORMULA>
C36H62O9

> <MOLECULAR_WEIGHT>
638.883

> <EXACT_MASS>
638.439383576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.292195154721733e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
73.34628773404174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(3aR,3bR,5S,7S,9aR,11R)-7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.4523373623333296

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.170860990607943

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207106820940874

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838900957340167

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
171.2417

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(3aR,3bR,5S,7S,9aR,11R)-7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$