Asparagoside A
  Mrv2104 06072104182D          
 
 59 65  0  0  1  0            999 V2000
    4.7263    1.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    2.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124    6.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    7.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5803    6.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    8.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9997    9.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1479    8.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069    3.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3214    3.0002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0358    3.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9989    2.8623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0358    4.2377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3331    2.1135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7734    4.6788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1488    2.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069    4.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214    4.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    2.7743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5209    4.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7734    2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    1.9766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5209    3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925    3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527    5.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0557    5.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5209    6.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    3.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995    5.5916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9347    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    2.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    1.3042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7601    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0093    6.8319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2931    7.2416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2900    8.0666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7189    8.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0029    8.4819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4318    8.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882    2.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305    2.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117    3.5021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305    4.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    1.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946    2.6409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1268    3.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2966    6.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    1.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672    6.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    7.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2880    8.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1629    7.8181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5589    8.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    7.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    8.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4417    9.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5899    8.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
 22  1  1  1  0  0  0
  2 22  1  0  0  0  0
  2 33  1  0  0  0  0
 30  3  1  6  0  0  0
 36  3  1  1  0  0  0
  4 36  1  0  0  0  0
  4 39  1  0  0  0  0
 37  5  1  6  0  0  0
  5 56  1  0  0  0  0
 38  6  1  1  0  0  0
  6 57  1  0  0  0  0
 40  7  1  6  0  0  0
  7 58  1  0  0  0  0
  8 41  1  0  0  0  0
  8 59  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  6  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 42  1  1  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 43  1  6  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 44  1  1  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 45  1  1  0  0  0
 14 16  1  0  0  0  0
 14 46  1  1  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  1  6  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  1  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 20 48  1  6  0  0  0
 21 23  1  0  0  0  0
 22 31  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 50  1  0  0  0  0
 36 37  1  0  0  0  0
 36 51  1  0  0  0  0
 37 38  1  0  0  0  0
 37 52  1  0  0  0  0
 38 40  1  0  0  0  0
 38 53  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  1  0  0  0
 39 54  1  0  0  0  0
 40 55  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000011

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC[C@@]1([H])O[C@@]([H])(O[C@@]2([H])CC[C@@]3(C)[C@]([H])(CC[C@@]4([H])[C@]5([H])C[C@]6([H])O[C@]7(CC[C@]([H])(C)CO7)[C@@]([H])(C)[C@]6([H])[C@@]5(C)CC[C@]34[H])C2)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1

> <INCHI_KEY>
ZNEIIZNXGCIAAL-TXUJEBAWSA-N

> <FORMULA>
C33H54O8

> <MOLECULAR_WEIGHT>
578.787

> <EXACT_MASS>
578.381868699

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.088488375392443e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
66.4168728133998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.562049289666666

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200095771124033

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210576079649135

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083541525649

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
151.8292

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$