Mrv0541 02241220552D
93101 0 0 0 0 999 V2000
11.3987 -9.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6843 -9.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6843 -10.6107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3987 -11.0232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1132 -10.6107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1132 -9.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8276 -9.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8276 -11.0232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5421 -10.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5421 -9.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5421 -8.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8276 -8.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2566 -9.3732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2566 -8.5482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9710 -8.1357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9710 -9.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6855 -9.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6855 -8.5482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6855 -6.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9710 -7.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4000 -8.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4000 -7.3106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9698 -9.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3987 -10.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9698 -11.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3987 -11.8482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1132 -8.9607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5421 -8.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8276 -11.8482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1426 -12.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8641 -12.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3987 -12.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1132 -13.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6842 -13.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2553 -10.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5408 -11.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2553 -9.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8264 -10.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5408 -11.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8264 -9.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2566 -7.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2566 -10.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9710 -8.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6855 -7.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1144 -6.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8289 -7.3107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1144 -8.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4000 -8.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5434 -6.8981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8289 -8.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5434 -8.5482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.2578 -8.1357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2578 -7.3107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8289 -6.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5728 -5.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9723 -6.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9723 -8.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5434 -9.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2579 -9.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8289 -9.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6868 -7.3107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8584 -5.1598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1439 -3.9222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4294 -4.3347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4294 -5.1598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1439 -5.5723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8584 -4.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.7150 -5.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7150 -3.9222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1439 -3.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4294 -2.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6553 -4.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4013 -6.8982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.6868 -8.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4013 -8.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1157 -8.1357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.1157 -7.3107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.6868 -6.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4013 -6.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8302 -6.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8302 -8.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2354 -5.0419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.9498 -3.8044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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24.6643 -4.2169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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25.3788 -3.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9498 -2.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5209 -4.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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4 5 1 0 0 0 0
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7 6 1 0 0 0 0
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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
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11 14 1 0 0 0 0
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15 18 1 0 0 0 0
20 15 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
19 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
6 27 1 6 0 0 0
10 28 1 1 0 0 0
8 29 1 1 0 0 0
5 30 1 6 0 0 0
30 31 1 0 0 0 0
26 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
25 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
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15 43 1 6 0 0 0
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22 45 1 6 0 0 0
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58 60 2 0 0 0 0
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M END
> <DATABASE_ID>
FDB001810
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@@]([H])(O[C@@H]2[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(=O)C)[C@]5(CO)[C@H](O)C[C@@]43C)C2(C)C)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C60H94O26/c1-12-24(2)50(76)86-47-48(79-26(4)63)60(23-62)28(19-55(47,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)65)81-54-46(85-52-41(72)39(70)37(68)30(21-61)80-52)43(42(73)44(83-54)49(74)75)82-53-45(36(67)29(64)22-77-53)84-51-40(71)38(69)35(66)25(3)78-51/h12-13,25,28-48,51-54,61-62,64-73H,14-23H2,1-11H3,(H,74,75)/b24-12-/t25-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,57-,58+,59+,60-/m0/s1
> <INCHI_KEY>
QECHAIXWDZISOO-OVSDRWHZSA-N
> <FORMULA>
C60H94O26
> <MOLECULAR_WEIGHT>
1231.3728
> <EXACT_MASS>
1230.60333318
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
129.68403428481935
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.49
> <JCHEM_LOGP>
0.30999090566666493
> <ALOGPS_LOGS>
-3.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.910844850544594
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302064331219234
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029822633
> <JCHEM_POLAR_SURFACE_AREA>
406.5000000000001
> <JCHEM_REFRACTIVITY>
292.91620000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.73e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001810
> <GENERIC_NAME>
Floratheasaponin D
$$$$