Mrv0541 02241216432D
156175 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
FDB020492
> <DATABASE_NAME>
foodb
> <SMILES>
OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(COC2=O)OC(OC(=O)C2=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)OC3C(COC(=O)C5=C4C(O)=C(O)C(O)=C5)OC(OC(=O)C4=CC(O)=C(O)C(OC5=C(O)C(O)=C6OC(=O)C7=CC(O)=C(O)C8=C7C6=C5C(=O)O8)=C4)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)OC34)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12
> <INCHI_IDENTIFIER>
InChI=1S/C96H58O60/c97-25-1-15(83(129)155-95-81-79(151-88(134)20-8-30(102)55(111)63(119)41(20)43-22(90(136)153-81)10-32(104)57(113)65(43)121)73-37(145-95)13-141-85(131)17-5-27(99)53(109)61(117)39(17)40-19(87(133)147-73)7-29(101)54(110)62(40)118)3-35(51(25)107)143-77-49-47(68(124)69(125)70(77)126)45-18(6-28(100)59(115)67(45)123)86(132)142-14-38-74(148-93(49)139)80-82(154-91(137)23-11-33(105)58(114)66(122)44(23)42-21(89(135)152-80)9-31(103)56(112)64(42)120)96(146-38)156-84(130)16-2-26(98)52(108)36(4-16)144-78-50-48-46-24(92(138)149-76(48)71(127)72(78)128)12-34(106)60(116)75(46)150-94(50)140/h1-12,37-38,73-74,79-82,95-128H,13-14H2
> <INCHI_KEY>
KQHYALTVYSPZPQ-UHFFFAOYSA-N
> <FORMULA>
C96H58O60
> <MOLECULAR_WEIGHT>
2171.4517
> <EXACT_MASS>
2170.148729176
> <JCHEM_ACCEPTOR_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
188.17760498202225
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
32
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3-({20-[3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl}oxy)benzoyloxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-36-yl}oxy)-4,5-dihydroxybenzoate
> <ALOGPS_LOGP>
4.27
> <JCHEM_LOGP>
9.054014379999998
> <ALOGPS_LOGS>
-2.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
20
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
6.141067729110028
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2448383776681875
> <JCHEM_PKA_STRONGEST_BASIC>
-4.796194367160372
> <JCHEM_POLAR_SURFACE_AREA>
999.8800000000008
> <JCHEM_REFRACTIVITY>
492.81799999999936
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.54e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3-({20-[3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl}oxy)benzoyloxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-36-yl}oxy)-4,5-dihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020492
> <GENERIC_NAME>
Lambertianin B
$$$$