Mrv0541 05061311492D
83 90 0 0 0 0 999 V2000
7.7456 1.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3674 -0.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9830 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0730 -2.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4893 3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0168 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6190 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4220 0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4128 2.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8672 -5.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5855 -5.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7075 -2.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2392 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5501 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2939 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5793 -1.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3066 2.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0976 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1111 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6931 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3609 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0919 -5.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5247 -2.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 2.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6718 -6.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8356 -3.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7855 1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1654 -7.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6529 -3.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4155 -4.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3482 -7.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1046 -3.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9091 -5.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1592 -2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0438 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4416 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0373 -6.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2873 -3.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8483 -2.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5266 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9446 3.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6845 -5.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7683 -5.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 -0.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 3.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 1.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0370 2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4890 -6.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3293 -4.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 1.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4763 -7.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9637 -4.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2327 -4.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5340 -0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8418 -7.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6109 -3.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2265 -0.6747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3966 -1.8645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6175 2.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9098 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1613 1.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5436 -5.5983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7810 -4.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0311 -2.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2200 -6.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9765 -3.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3547 -1.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB020135
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C(C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)OC(C)=O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C56H88O27/c1-21(22(2)50(73)83-54-49(43(68)40(65)36(80-54)20-74-24(4)60)82-53-47(72)44(69)48(35(19-59)79-53)81-52-46(71)42(67)39(64)34(18-58)78-52)14-32(75-25(5)61)23(3)29-10-11-30-28-9-8-26-15-27(76-51-45(70)41(66)38(63)33(17-57)77-51)16-37(62)56(26,7)31(28)12-13-55(29,30)6/h8,23,27-49,51-54,57-59,62-72H,9-20H2,1-7H3/b22-21-
> <INCHI_KEY>
VGFQIQCRTFAIEC-DQRAZIAOSA-N
> <FORMULA>
C56H88O27
> <MOLECULAR_WEIGHT>
1193.2817
> <EXACT_MASS>
1192.55129761
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
124.09379433306515
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-(acetyloxy)-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate
> <ALOGPS_LOGP>
-0.88
> <JCHEM_LOGP>
-2.9349973263333307
> <ALOGPS_LOGS>
-3.05
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.1838188433116
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750329148131375
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6494023343121125
> <JCHEM_POLAR_SURFACE_AREA>
426.7300000000002
> <JCHEM_REFRACTIVITY>
278.50419999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-(acetyloxy)-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020135
> <GENERIC_NAME>
22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester
$$$$