Mrv2104 06072104182D          

 44 48  0  0  0  0            999 V2000
 9998.2253 9998.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7974 9998.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5123 9999.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3695 9995.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0844 9998.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0859 9998.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0859 9996.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6535 9995.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3676 9995.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9404 9998.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3701 9998.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6556 9997.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6556 9996.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3701 9996.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7974 9998.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.0830 9997.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.0830 9996.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7974 9996.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5118 9996.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5118 9997.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6545 9998.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9401 9997.7373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9401 9996.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6545 9996.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3689 9996.9123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3689 9997.7373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3678 9999.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6532 9998.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0829 9998.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.936810000.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.368410002.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5121 9998.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.083410000.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.369010000.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.654510000.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.654510001.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.368910001.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.083510001.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2276 9999.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5131 9998.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7986 9999.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.798610000.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.513010000.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.227610000.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
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 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 12 13  1  0  0  0  0
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 20  1  1  6  0  0  0
 15  2  1  1  0  0  0
 14 17  1  0  0  0  0
 11 16  1  0  0  0  0
 16  5  1  6  0  0  0
 22  1  1  0  0  0  0
 22 10  1  6  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
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 37 38  2  0  0  0  0
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 44 39  1  0  0  0  0
 40 32  1  0  0  0  0
 27 34  1  0  0  0  0
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 37 31  1  0  0  0  0
 35 30  1  0  0  0  0
 21 28  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000026

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(O[C@@H]2OC=C3C(=O)OCC[C@@]3([H])[C@H]2C=C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)C1=C(C=C(O)C=C1O)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/s2

> <INCHI_KEY>
DBOVHQOUSDWAPQ-PDTSXGQVNA-N

> <FORMULA>
C29H30O13

> <MOLECULAR_WEIGHT>
586.546

> <EXACT_MASS>
586.168641026

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03765187491245725

> <JCHEM_AVERAGE_POLARIZABILITY>
56.88878838067848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS)-4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,3',5-trihydroxy-[1,1'-biphenyl]-2-carboxylate

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.752634515333334

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.676622255255449

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.439058411570242

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981085408876641

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
142.34889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amarogentin

> <JCHEM_VEBER_RULE>
0

$$$$