Mrv0541 05061312192D
57 63 0 0 0 0 999 V2000
1.2599 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 -1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6962 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2599 0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2599 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 0.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 1.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4033 0.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 1.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 1.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1690 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1690 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8835 -1.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 -1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 -2.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 -0.4817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 0.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 1.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7414 -0.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7414 -1.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4559 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1703 -1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1703 -2.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4559 -0.4817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1703 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1703 0.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8848 1.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4033 -0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4033 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8322 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8322 0.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 1.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 1.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8322 2.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2196 3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 -0.4817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2612 0.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 -2.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 -1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1581 -2.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 1.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 1.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5993 -0.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8848 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8848 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5993 -1.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
1 50 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
4 8 1 0 0 0 0
4 37 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 52 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 47 1 0 0 0 0
41 42 1 0 0 0 0
42 44 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020883
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)
> <INCHI_KEY>
LZWQMJKDWBMYDJ-UHFFFAOYSA-N
> <FORMULA>
C43H68O14
> <MOLECULAR_WEIGHT>
808.9916
> <EXACT_MASS>
808.460906884
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
87.98171839879258
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
10-{[3,5-dihydroxy-6-(methoxycarbonyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <ALOGPS_LOGP>
3.76
> <JCHEM_LOGP>
3.519330735999999
> <ALOGPS_LOGS>
-4.31
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.921701946065953
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259164057322
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565344732
> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999995
> <JCHEM_REFRACTIVITY>
203.08760000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.99e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
10-{[3,5-dihydroxy-6-(methoxycarbonyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020883
> <GENERIC_NAME>
Calenduloside G methyl ester
$$$$