Mrv0541 09071422392D          

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    4.0579    1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   -0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6792    1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5847    0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829    1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6593   -1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304    2.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0054    2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM003602

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]/C1=C([H])/C(=O)OC2CC3OC4C=C(C)CCC4(COC(=O)C4OC44CCOC(C(C)O)(C4O)\C([H])=C\1/[H])C2(C)C31CO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,17-20,22,24,30,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5+

> <INCHI_KEY>
GTONGKBINDTWOM-QXMOYCCXSA-N

> <FORMULA>
C29H36O10

> <MOLECULAR_WEIGHT>
544.5901

> <EXACT_MASS>
544.230847372

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.379648535635255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(20Z,22E)-28-hydroxy-24-(1-hydroxyethyl)-10,16-dimethyl-2,5,13,18,25-pentaoxaspiro[hexacyclo[22.3.1.1¹⁴,¹⁷.0¹,³.0⁷,¹².0⁷,¹⁶]nonacosane-15,2'-oxirane]-10,20,22-triene-4,19-dione

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
0.979555934

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.218827602012958

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.6562786949526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.189526983300844

> <JCHEM_POLAR_SURFACE_AREA>
136.58

> <JCHEM_REFRACTIVITY>
136.11859999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(20Z,22E)-28-hydroxy-24-(1-hydroxyethyl)-10,16-dimethyl-2,5,13,18,25-pentaoxaspiro[hexacyclo[22.3.1.1¹⁴,¹⁷.0¹,³.0⁷,¹².0⁷,¹⁶]nonacosane-15,2'-oxirane]-10,20,22-triene-4,19-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4644

> <NAME>
Satratoxin G

> <CAS>
53126-63-9

> <SYNONYMS>
2',3'-Oxy-2',3'-dihydrosatratoxin H; Isosatratoxin g; Satratoxin g

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound; PFAS

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