Mrv0541 02241219332D
63 71 0 0 0 0 999 V2000
-1.1321 2.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 1.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5604 2.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 3.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7259 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0110 3.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 2.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4172 1.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4172 2.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7405 4.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9948 3.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 3.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9948 2.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7259 2.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0110 1.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0110 0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 0.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4172 0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1321 0.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5604 0.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3599 4.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6931 4.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 2.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 3.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5331 3.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1999 3.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1146 4.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7814 5.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5348 4.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9728 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7702 0.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3544 -0.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 -1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3440 -1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7597 -0.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 -0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7347 -0.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7256 -1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 -2.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9638 -1.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7256 -2.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5229 -2.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7374 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1546 -4.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3572 -4.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5348 -3.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3703 -5.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7756 -4.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3454 -3.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 -1.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 -2.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 -3.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5561 -3.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 -2.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5561 -1.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 -3.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 -3.9137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6811 -2.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 -1.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
2 22 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 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
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 33 1 0 0 0 0
24 25 1 0 0 0 0
24 30 1 0 0 0 0
25 27 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
30 31 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
33 38 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 39 1 0 0 0 0
36 37 1 0 0 0 0
36 41 1 0 0 0 0
37 38 1 0 0 0 0
37 42 1 0 0 0 0
38 43 1 0 0 0 0
39 40 1 0 0 0 0
41 44 1 0 0 0 0
43 54 1 0 0 0 0
44 45 1 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 50 1 0 0 0 0
47 48 1 0 0 0 0
47 51 1 0 0 0 0
48 49 1 0 0 0 0
48 52 1 0 0 0 0
49 53 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 60 1 0 0 0 0
57 58 1 0 0 0 0
57 61 1 0 0 0 0
58 59 1 0 0 0 0
58 62 1 0 0 0 0
59 63 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018967
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(CO)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C45H74O18/c1-18-30-28(63-45(18)11-8-21(15-46)17-56-45)13-25-23-7-6-22-12-27(26(48)14-44(22,5)24(23)9-10-43(25,30)4)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h18-42,46-55H,6-17H2,1-5H3
> <INCHI_KEY>
VFFZTNVCORWDDD-UHFFFAOYSA-N
> <FORMULA>
C45H74O18
> <MOLECULAR_WEIGHT>
903.0583
> <EXACT_MASS>
902.487515564
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
98.38632405673935
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy]-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.45
> <JCHEM_LOGP>
-0.3558275649999991
> <ALOGPS_LOGS>
-3.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.368966712896913
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.882395748061915
> <JCHEM_PKA_STRONGEST_BASIC>
-3.159232120574881
> <JCHEM_POLAR_SURFACE_AREA>
276.13999999999993
> <JCHEM_REFRACTIVITY>
216.75980000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.46e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy]-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018967
> <GENERIC_NAME>
Tuberoside K
$$$$