Mrv0541 05061308302D
74 82 0 0 0 0 999 V2000
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5.6091 1.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5052 0.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6918 -0.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5118 -0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9497 0.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6857 1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5057 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 -0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2793 -0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0458 1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2825 -2.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3544 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6631 0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1437 0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9914 -0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5331 -2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.3391 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.5896 -1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5345 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB014169
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C51H84O23/c1-19(18-66-46-41(63)39(61)35(57)30(15-52)70-46)6-9-27-20(2)33-29(68-27)13-25-23-8-7-22-12-28(26(55)14-51(22,5)24(23)10-11-50(25,33)4)69-49-45(74-47-42(64)38(60)34(56)21(3)67-47)44(37(59)32(17-54)72-49)73-48-43(65)40(62)36(58)31(16-53)71-48/h19,21-26,28-49,52-65H,6-18H2,1-5H3
> <INCHI_KEY>
IACOUOXSBMSIBH-UHFFFAOYSA-N
> <FORMULA>
C51H84O23
> <MOLECULAR_WEIGHT>
1065.1989
> <EXACT_MASS>
1064.540338994
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
113.89391203056812
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3-hydroxy-6-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.90
> <JCHEM_LOGP>
-2.8612867769999983
> <ALOGPS_LOGS>
-2.82
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.194459473711158
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75592140303238
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752817795
> <JCHEM_POLAR_SURFACE_AREA>
366.29000000000013
> <JCHEM_REFRACTIVITY>
252.06790000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.60e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-hydroxy-6-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014169
> <GENERIC_NAME>
Tuberoside C (Allium tuberosum)
$$$$