Mrv0541 02241200512D
44 48 0 0 1 0 999 V2000
18.4702 -5.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2026 -9.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7354 -9.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0257 -8.0523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3032 -10.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8775 -9.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8838 -7.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6031 -6.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0320 -6.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1846 -6.7743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.1846 -7.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4702 -8.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7557 -7.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0049 -8.0175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.9652 -6.5230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4702 -6.3618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9983 -8.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7557 -6.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9652 -7.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4834 -8.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4467 -7.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7425 -9.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2403 -7.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1846 -5.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2216 -5.7387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2266 -9.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0113 -7.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4583 -7.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4514 -8.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0288 -5.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6705 -5.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2851 -4.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0225 -8.8772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.0923 -4.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3065 -9.2870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.3487 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5936 -8.8717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3128 -7.6370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5967 -8.0467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3160 -6.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6580 -6.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.1559 -3.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7977 -3.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5414 -4.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16 1 1 1 0 0 0
2 20 1 0 0 0 0
3 29 1 0 0 0 0
33 3 1 1 0 0 0
4 33 1 0 0 0 0
4 38 1 0 0 0 0
35 5 1 6 0 0 0
37 6 1 6 0 0 0
39 7 1 6 0 0 0
8 40 1 0 0 0 0
9 40 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 1 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 27 1 1 0 0 0
15 21 1 0 0 0 0
15 25 1 0 0 0 0
15 41 1 6 0 0 0
16 18 1 0 0 0 0
17 22 1 0 0 0 0
17 26 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
23 28 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 6 0 0 0
26 29 1 0 0 0 0
28 29 1 0 0 0 0
30 32 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
37 39 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 1 0 0 0
42 36 1 0 0 0 0
43 36 1 0 0 0 0
44 36 1 0 0 0 0
M END
> <DATABASE_ID>
FDB027507
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(CCC2C3C(O)CC4CC(CC[C@]4(C)C3C[C@@H](O)[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)O
> <INCHI_IDENTIFIER>
InChI=1S/C33H56O10/c1-16(7-6-11-31(2,3)41)19-8-9-20-24-21(15-23(35)33(19,20)5)32(4)12-10-18(13-17(32)14-22(24)34)42-30-27(38)25(36)26(37)28(43-30)29(39)40/h16-28,30,34-38,41H,6-15H2,1-5H3,(H,39,40)/t16-,17?,18?,19-,20?,21?,22?,23-,24?,25-,26+,27-,28+,30-,32+,33-/m1/s1
> <INCHI_KEY>
FHOADKVSESICIH-YQDZQFSMSA-N
> <FORMULA>
C33H56O10
> <MOLECULAR_WEIGHT>
612.7917
> <EXACT_MASS>
612.387348012
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
69.44096351373699
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(2S,14R,15R,16R)-9,16-dihydroxy-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.03
> <JCHEM_LOGP>
2.057216855333333
> <ALOGPS_LOGS>
-3.82
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.227618832050986
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.467348453937595
> <JCHEM_PKA_STRONGEST_BASIC>
-0.15223316019736488
> <JCHEM_POLAR_SURFACE_AREA>
177.14
> <JCHEM_REFRACTIVITY>
156.9913
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.36e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(2S,14R,15R,16R)-9,16-dihydroxy-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027507
> <GENERIC_NAME>
Cholestane-3,7,12,25-tetrol-3-glucuronide
$$$$