Mrv1652304022019543D
73 81 0 0 0 0 999 V2000
10.6678 1.6493 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6612 3.4425 -1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4103 -3.2722 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2191 1.7049 -4.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1717 -0.9574 2.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 0.7842 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7299 -1.5430 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 -1.4699 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7896 0.2175 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 1.3699 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3042 1.7041 1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3920 0.8809 2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2909 2.2937 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7704 1.1989 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 -1.0767 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6763 -0.8128 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5573 -3.2413 2.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8496 2.5590 1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0491 -0.7526 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0605 0.2547 -0.3142 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4906 2.1834 -0.8952 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1714 -1.8430 1.2090 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7342 0.7808 -3.5245 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3021 -0.9376 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3666 0.3121 0.6911 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4644 -0.5390 0.0437 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5747 0.5804 0.5764 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5170 0.0797 -0.7930 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6015 0.1884 -1.8212 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5972 -2.4114 1.1146 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5962 1.4560 0.8427 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1965 1.5708 -1.2806 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5234 -1.1748 1.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2197 0.5563 -3.7173 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7632 -0.9385 1.4271 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3531 0.3101 1.6012 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7007 -0.3367 -2.5898 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1058 -0.2662 0.1128 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3413 -0.8762 -1.0341 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2715 0.5737 2.6271 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8200 -1.5772 -2.5849 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2182 -1.0276 1.0215 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0211 0.1783 1.4679 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4793 -0.6675 -0.2393 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1533 -1.6821 -0.5666 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0634 -0.2953 2.4109 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4031 -1.1242 -2.3256 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5849 0.5130 0.0871 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4826 -0.0383 1.4643 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2748 1.2219 -0.1329 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5197 1.2009 -1.4202 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3948 -4.5604 2.0297 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5725 3.7713 1.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2121 -1.2903 0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8118 1.8293 -3.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7970 -0.6976 2.3205 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5423 0.8425 2.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0399 -0.6187 -2.7168 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7968 1.0845 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1999 -1.7410 -1.7072 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7496 0.2920 3.9235 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9694 -2.1662 -3.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3591 -1.4945 2.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7200 1.4357 -2.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2232 -0.7591 -0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4742 -1.6666 2.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0252 -0.3963 -3.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6710 0.2208 1.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4260 -2.5721 0.4268 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2888 1.6041 0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3894 -0.0860 1.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4071 -0.3065 -1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8815 -0.0255 -1.3024 O 0 0 0 0 0 0 0 0 0 0 0 0
20 1 1 6 0 0 0
21 2 1 6 0 0 0
22 3 1 1 0 0 0
23 4 1 6 0 0 0
49 5 1 1 0 0 0
50 6 1 1 0 0 0
7 8 1 0 0 0 0
7 24 2 0 0 0 0
26 8 1 6 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
27 11 1 1 0 0 0
12 49 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
28 16 1 1 0 0 0
29 16 1 1 0 0 0
30 17 1 1 0 0 0
17 52 1 0 0 0 0
31 18 1 1 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 65 1 0 0 0 0
21 32 1 0 0 0 0
21 51 1 0 0 0 0
22 33 1 0 0 0 0
22 66 1 0 0 0 0
23 34 1 0 0 0 0
23 67 1 0 0 0 0
24 49 1 0 0 0 0
25 68 1 1 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
32 29 1 1 0 0 0
29 73 1 0 0 0 0
30 35 1 0 0 0 0
30 69 1 0 0 0 0
31 43 1 0 0 0 0
31 70 1 0 0 0 0
32 50 1 0 0 0 0
33 36 1 0 0 0 0
33 54 1 6 0 0 0
34 37 1 0 0 0 0
34 55 1 1 0 0 0
35 38 1 0 0 0 0
35 56 1 1 0 0 0
36 40 1 0 0 0 0
36 57 1 1 0 0 0
37 41 1 0 0 0 0
37 58 1 6 0 0 0
38 39 1 0 0 0 0
38 59 1 1 0 0 0
39 45 1 0 0 0 0
39 60 1 1 0 0 0
40 46 1 0 0 0 0
40 61 1 1 0 0 0
41 47 1 0 0 0 0
41 62 1 6 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 63 1 1 0 0 0
43 71 1 6 0 0 0
44 48 1 0 0 0 0
44 72 1 6 0 0 0
45 65 1 1 0 0 0
45 69 1 0 0 0 0
46 66 1 0 0 0 0
46 71 1 6 0 0 0
47 67 1 0 0 0 0
47 72 1 1 0 0 0
48 68 1 1 0 0 0
48 70 1 0 0 0 0
51 64 1 6 0 0 0
51 73 1 0 0 0 0
M END
> <DATABASE_ID>
FDB097382
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21-,22-,23-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1
> <INCHI_KEY>
LVTJOONKWUXEFR-YFQJTNJMSA-N
> <FORMULA>
C51H84O22
> <MOLECULAR_WEIGHT>
1049.211
> <EXACT_MASS>
1048.545424345
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
111.45357802935351
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.22
> <JCHEM_LOGP>
-1.223920767666666
> <ALOGPS_LOGS>
-3.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.957788074375062
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.505555253225195
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505485365176
> <JCHEM_POLAR_SURFACE_AREA>
346.0600000000001
> <JCHEM_REFRACTIVITY>
250.3418000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.96e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-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>
FDB097382
> <GENERIC_NAME>
Trigonelloside C
$$$$