Mrv0541 05061312112D
67 74 0 0 0 0 999 V2000
5.7160 2.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7160 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0008 1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0008 0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3203 0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5722 0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7854 0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2873 2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2859 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5158 1.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8587 2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1436 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1436 0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8573 0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3953 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8587 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1436 -0.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5317 4.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0022 3.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4715 4.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -0.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 0.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5722 0.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 -3.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 -2.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7136 -3.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7136 -4.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 2.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 2.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -3.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -2.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -1.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 -1.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 -1.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 -0.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 -1.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7160 0.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7160 1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4309 1.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0009 -1.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0009 -0.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7160 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7160 0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4295 0.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7160 2.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0009 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0023 0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2873 0.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2873 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5722 -0.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1423 -0.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 -1.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 -1.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -1.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4309 -0.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 22 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 49 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
8 9 1 0 0 0 0
8 22 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
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 38 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
35 41 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 66 1 0 0 0 0
43 44 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 60 1 0 0 0 0
53 54 1 0 0 0 0
53 67 1 0 0 0 0
54 55 1 0 0 0 0
54 58 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
M END
> <DATABASE_ID>
FDB003016
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(67-40-33(56)31(54)29(52)24(20-50)63-40)35(34(57)36(66-41)38(58)59)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)
> <INCHI_KEY>
YDZWHGJRWMQCDP-UHFFFAOYSA-N
> <FORMULA>
C48H76O19
> <MOLECULAR_WEIGHT>
957.1056
> <EXACT_MASS>
956.49808025
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
102.86850921739185
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.16
> <JCHEM_LOGP>
1.6026010343333343
> <ALOGPS_LOGS>
-3.67
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.7609467280709135
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.320550725410431
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621636626149
> <JCHEM_POLAR_SURFACE_AREA>
312.05
> <JCHEM_REFRACTIVITY>
230.7318000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.03e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB003016
> <GENERIC_NAME>
Elatoside I
$$$$