Mrv0541 02241200502D          

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   14.0118   -8.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2893  -10.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0181   -6.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1706   -7.6952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4562   -8.1077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7417   -7.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.9909   -8.1133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9512   -7.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7417   -6.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4327   -7.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4694   -8.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2075   -5.8346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1706   -6.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9843   -8.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2263   -7.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7286   -9.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9973   -7.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2127   -9.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4443   -8.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0148   -5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4374   -8.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6565   -5.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2710   -4.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0783   -4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3346   -3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8445   -6.3661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0010330

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O7/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-32(20,4)25(22)14-16-33(23,24)5)39-31-28(36)26(34)27(35)29(40-31)30(37)38/h9,18-19,21-29,31,34-36H,6-8,10-17H2,1-5H3,(H,37,38)/t19-,21?,22+,23-,24+,25+,26+,27+,28-,29+,31-,32+,33-/m1/s1

> <INCHI_KEY>
IJLBJBCDNYOWPJ-BBPBCBHPSA-N

> <FORMULA>
C33H54O7

> <MOLECULAR_WEIGHT>
562.7777

> <EXACT_MASS>
562.386954082

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
66.25647219999505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
5.6623279229999985

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227603508582721

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.432307689263852

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864993700354454

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
152.8972

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010330

> <GENERIC_NAME>
Cholesterol glucuronide

$$$$