Mrv0541 02241212182D
92100 0 0 0 0 999 V2000
-4.7732 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 -0.6482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7732 -1.0607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0587 -0.6482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0587 0.1768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3443 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -1.0607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6298 -0.6482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6298 0.1768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6298 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 0.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9154 1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2009 1.8268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2009 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4864 3.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 2.6518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2022 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2022 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7732 -1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9166 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9166 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6311 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6311 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3456 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0600 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 1.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2668 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0716 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0586 -2.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6389 -2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3274 -1.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 2.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 2.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9425 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 3.0644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6570 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0859 1.8268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0859 2.6518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9425 3.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 3.0644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5149 2.6518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5149 1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9438 1.8268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9438 2.6518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8004 3.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6583 3.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6583 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 6.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 5.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 4.6038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4668 4.6038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8793 5.3183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4668 6.0328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8793 6.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7043 5.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8793 3.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 3.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6682 -3.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2798 -3.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -4.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9153 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 6.0328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1340 6.0328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7215 5.3183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1340 4.6038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 4.6039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3715 5.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 6.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1965 6.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7215 6.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1035 5.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7216 3.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 3.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 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
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
7 10 1 0 0 0 0
12 7 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
15 18 1 0 0 0 0
20 15 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
21 22 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 25 1 6 0 0 0
4 26 1 1 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
31 32 1 0 0 0 0
6 33 1 6 0 0 0
5 34 1 6 0 0 0
26 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
34 38 1 0 0 0 0
8 39 1 1 0 0 0
10 40 1 1 0 0 0
13 41 1 6 0 0 0
14 42 1 1 0 0 0
15 43 1 6 0 0 0
18 44 1 1 0 0 0
22 53 1 6 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
47 48 1 0 0 0 0
47 52 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
48 53 1 0 0 0 0
47 92 1 6 0 0 0
52 64 1 1 0 0 0
51 54 1 6 0 0 0
50 55 1 1 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
58 59 1 0 0 0 0
58 63 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
59 64 1 1 0 0 0
58 76 1 6 0 0 0
63 65 1 1 0 0 0
62 66 1 1 0 0 0
67 68 1 0 0 0 0
67 72 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 1 0 0 0
71 74 1 6 0 0 0
70 75 1 1 0 0 0
69 76 1 6 0 0 0
36 77 2 0 0 0 0
36 78 1 0 0 0 0
77 79 1 0 0 0 0
9 80 1 1 0 0 0
81 82 1 0 0 0 0
81 86 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
81 87 1 1 0 0 0
87 88 1 0 0 0 0
82 89 1 1 0 0 0
83 90 1 1 0 0 0
84 91 1 6 0 0 0
85 92 1 6 0 0 0
M END
> <DATABASE_ID>
FDB001791
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(=O)C(\C)=C\C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(68)30(66)23-81-55)86-53-39(71)35(67)29(65)22-80-53/h12-14,28-49,53-56,63-75H,15-24H2,1-11H3,(H,76,77)/b25-12+,26-13+/t28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48-,49-,53-,54+,55-,56?,59-,60+,61-,62-/m0/s1
> <INCHI_KEY>
PGWPRNGBVSFHFT-AMXNJYRPSA-N
> <FORMULA>
C62H96O27
> <MOLECULAR_WEIGHT>
1273.4094
> <EXACT_MASS>
1272.613897866
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
133.64589517855165
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2E)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.48
> <JCHEM_LOGP>
0.7462315583333322
> <ALOGPS_LOGS>
-3.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.9119426126771
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302064331221935
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
426.73000000000013
> <JCHEM_REFRACTIVITY>
304.38320000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.05e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2E)-2-methylbut-2-enoyl]oxy})-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001791
> <GENERIC_NAME>
Chakasaponin II
$$$$