HMDB03873.mol
Mrv0541 02231219482D
36 39 0 0 0 0 999 V2000
-3.7058 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7058 -2.5789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9913 -2.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 -2.5789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2769 -1.7539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9913 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5624 -2.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 -2.5789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8479 -1.7539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5624 -1.3414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1334 -1.3414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1334 -0.5164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8479 -0.1039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5624 -0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6512 -1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1361 -0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6512 -0.2614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2769 -0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 -3.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 -0.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0472 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9061 0.5232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3228 1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 0.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5624 -2.1664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1334 -2.1664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2159 -3.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4203 -2.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7131 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7750 1.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0299 2.4355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8369 2.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0504 3.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4203 2.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 10 1 0 0 0 0
11 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 12 1 0 0 0 0
5 18 1 1 0 0 0
4 19 1 1 0 0 0
9 20 1 1 0 0 0
12 21 1 1 0 0 0
17 22 1 1 0 0 0
22 23 1 6 0 0 0
13 24 1 6 0 0 0
10 25 1 6 0 0 0
11 26 1 6 0 0 0
8 27 1 6 0 0 0
2 28 1 6 0 0 0
22 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
32 36 1 1 0 0 0
M END
> <DATABASE_ID>
FDB023241
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC[C@@H](C)C(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
> <INCHI_KEY>
CNWPIIOQKZNXBB-WBYPBBSPSA-N
> <FORMULA>
C27H46O5
> <MOLECULAR_WEIGHT>
450.6511
> <EXACT_MASS>
450.334524582
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
53.20501276662598
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid
> <ALOGPS_LOGP>
3.12
> <JCHEM_LOGP>
3.9146180650000013
> <ALOGPS_LOGS>
-4.30
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.2963399055959
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.618758291832509
> <JCHEM_PKA_STRONGEST_BASIC>
-0.15944064032502225
> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001
> <JCHEM_REFRACTIVITY>
124.56579999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023241
> <GENERIC_NAME>
3a,7a,12a-Trihydroxy-5b-cholestanoic acid
$$$$