NP-MRD: Showing NP-Card for epibreynin D (NP0032953)

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Record Information

Version

2.0

Created at

2021-06-19 23:37:55 UTC

Updated at

2021-06-30 00:02:27 UTC

NP-MRD ID

NP0032953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

epibreynin D

Provided By

JEOL Database JEOL Logo

Description

epibreynin D is found in Breynia fruticosa. epibreynin D was first documented in 2007 (Meng, D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101383D          

120127  0  0  0  0            999 V2000
    5.4418   -2.3425   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -1.4325    0.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2313   -0.0831    0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    0.9110    1.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7547    0.9326    1.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    0.8351    0.7353 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7537    1.7750   -0.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3730    1.1102   -1.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    2.3074   -0.8769 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5399    3.1409   -2.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    2.5721   -3.2260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4913    3.0306   -3.3909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2576    2.3651   -2.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    3.0781   -1.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6237    2.7520   -2.8279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3039    1.1544   -2.2509 S   0  3  2  0  0  3  0  0  0  0  0  0
   -5.8939    1.4113   -1.8460 O   0  5  0  0  0  1  0  0  0  0  0  0
   -3.3265    1.1829   -0.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1677    0.6556    0.4887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3226   -0.0334    1.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497   -0.2387    2.6115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3216   -0.2714    3.8948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7446   -1.6505    4.2153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5898   -1.9526    3.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -1.5084    3.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -0.6516    4.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -2.2825    3.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -2.2744    3.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -3.0124    3.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -3.7430    2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -4.4411    1.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -3.7630    1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -3.0296    2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885   -2.7526    3.9853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2186   -4.1524    4.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511   -2.6153    2.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0077   -1.3630    2.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738    0.9817    2.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315    1.3087    3.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239    1.7303    1.2885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1621    2.1185    0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970    2.9980    1.5502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9249    2.7419    2.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    3.5863    0.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7503    2.5984   -0.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0167    2.6758   -4.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    3.2457   -5.7501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9904    2.8647   -7.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    2.7398   -5.7370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9392    3.3438   -6.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    3.0668   -4.3925 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1295    2.4552   -4.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    3.1207    0.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    2.5635    1.4919 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8208    3.4781    2.3168 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3052    4.8099    2.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    1.0907    1.5427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2966    0.2773    0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    0.7824    2.2058 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4535    1.0494    1.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -0.6379    2.7670 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1987   -0.8159    3.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -1.6735    1.6492 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1416   -2.9869    2.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -3.4000   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044   -2.1266   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   -2.1659   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212   -1.6500    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    1.8745    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -0.2018    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    2.6327   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    0.5694   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    1.4854   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    1.4759   -3.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    4.1180   -3.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4114    3.5018   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8709   -0.1020    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4489   -1.6786    5.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -1.7072    4.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -3.0154    3.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -4.0739    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -4.3404    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -3.0442    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051   -2.5916    4.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -4.4016    3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -4.2370    5.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -4.9057    4.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001   -3.3930    2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -2.7173    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026    1.6543   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058    3.7345    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    3.6014    2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    4.5075    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288    3.8644   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    2.5091    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    4.3402   -5.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    3.3034   -7.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307    3.2074   -7.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    1.7765   -7.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    1.6546   -5.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    3.0901   -6.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    4.1456   -4.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360    2.2751   -3.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    2.6506    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    3.1516    3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335    3.5228    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    4.9891    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    0.7731    2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    0.4365    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220    1.4946    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4620    1.9498    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -0.8257    3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9460   -0.3053    3.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797   -1.6104    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793   -2.9836    2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 37  1  6  0  0  0
  2  1  1  0  0  0  0
  9  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6 57  1  0  0  0  0
 57 54  1  0  0  0  0
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 21 22  1  0  0  0  0
 37 36  1  0  0  0  0
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 34 23  1  0  0  0  0
 23 22  1  0  0  0  0
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 60116  1  0  0  0  0
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M  CHG  2  16   1  17  -1
M  END

     RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
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    3.7547    0.9326    1.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7537    1.7750   -0.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3730    1.1102   -1.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
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 61117  1  1
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 55110  1  0
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 54109  1  1
 56112  1  0
 12 75  1  1
 49105  1  6
 50106  1  0
 51107  1  1
 52108  1  0
 11 74  1  1
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 47101  1  1
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 29 85  1  0
 32 87  1  0
 33 88  1  0
 35 90  1  0
 35 91  1  0
 35 92  1  0
 31 86  1  0
M  CHG  2  16   1  17  -1
M  END


  Mrv1652306202101383D          

120127  0  0  0  0            999 V2000
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    6.2703   -1.6735    1.6492 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1416   -2.9869    2.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -3.4000   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044   -2.1266   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   -2.1659   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212   -1.6500    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    1.8745    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -0.2018    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    2.6327   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    0.5694   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    1.4854   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    1.4759   -3.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 73  1  6  0  0  0
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  6 70  1  6  0  0  0
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 35 92  1  0  0  0  0
 31 86  1  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_ID>
NP0032953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2(O[C@]3([H])[C@@]4([H])[S@@+]([O-])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])[C@@]4([H])C([H])([H])[C@]([H])(O[H])[C@]3(O[H])C2=O)OC([H])([H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O23S/c1-13-11-55-39(9-19(13)58-34(51)16-4-6-17(42)7-5-16)38(52)40(53)22(43)8-18-21(12-64(54)32(18)33(40)63-39)60-37-31(27(48)24(45)15(3)57-37)62-36-29(50)30(25(46)20(10-41)59-36)61-35-28(49)26(47)23(44)14(2)56-35/h4-7,13-15,18-33,35-37,41-50,53H,8-12H2,1-3H3/t13-,14+,15-,18-,19+,20-,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31-,32+,33-,35+,36+,37+,39+,40-,64+/m1/s1

> <INCHI_KEY>
AXXVIFVEPZSWNX-QBATYVTPSA-N

> <FORMULA>
C40H56O23S

> <MOLECULAR_WEIGHT>
936.93

> <EXACT_MASS>
936.293309237

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
89.68212640393054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2S,2'S,4S,5R,6'R,7'S,9'R,10'R,12'S)-10'-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0^{2,6}]dodecan]-12'-ium-12'-olate

> <ALOGPS_LOGP>
-0.64

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_POLAR_SURFACE_AREA>
356.81

> <JCHEM_REFRACTIVITY>
207.49800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,2'S,4S,5R,6'R,7'S,9'R,10'R,12'S)-10'-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0^{2,6}]dodecan]-12'-ium-12'-olate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
    5.4418   -2.3425   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2313   -0.0831    0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7547    0.9326    1.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    0.8351    0.7353 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7537    1.7750   -0.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3730    1.1102   -1.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4201    3.0781   -1.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6237    2.7520   -2.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7446   -1.6505    4.2153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5898   -1.9526    3.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -1.5084    3.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -0.6516    4.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9498   -2.2744    3.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -3.0124    3.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -3.7430    2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -4.4411    1.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -3.7630    1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -3.0296    2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885   -2.7526    3.9853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2186   -4.1524    4.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511   -2.6153    2.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077   -1.3630    2.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738    0.9817    2.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315    1.3087    3.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239    1.7303    1.2885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1621    2.1185    0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970    2.9980    1.5502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9249    2.7419    2.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    3.5863    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    2.5984   -0.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0167    2.6758   -4.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    3.2457   -5.7501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9904    2.8647   -7.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
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 57113  1  1
 58114  1  0
  6 70  1  6
  7 71  1  1
  8 72  1  0
 55110  1  0
 55111  1  0
 54109  1  1
 56112  1  0
 12 75  1  1
 49105  1  6
 50106  1  0
 51107  1  1
 52108  1  0
 11 74  1  1
 48102  1  0
 48103  1  0
 48104  1  0
 47101  1  1
 36 93  1  0
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 34 89  1  1
 23 83  1  1
 22 81  1  0
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 14 76  1  1
 15 77  1  0
 15 78  1  0
 43 97  1  0
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 28 84  1  0
 29 85  1  0
 32 87  1  0
 33 88  1  0
 35 90  1  0
 35 91  1  0
 35 92  1  0
 31 86  1  0
M  CHG  2  16   1  17  -1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.442  -2.342  -0.644  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.217  -1.433   0.560  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.231  -0.083   0.072  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.065   0.911   1.085  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.755   0.933   1.652  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.641   0.835   0.735  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.754   1.775  -0.485  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.373   1.110  -1.605  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.367   2.307  -0.877  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.540   3.141  -2.029  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.971   2.572  -3.226  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.491   3.031  -3.391  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.258   2.365  -2.379  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.420   3.078  -1.956  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.624   2.752  -2.828  0.00  0.00           C+0
HETATM   16  S   UNK     0      -4.304   1.154  -2.251  0.00  0.00           S+1
HETATM   17  O   UNK     0      -5.894   1.411  -1.846  0.00  0.00           O-1
HETATM   18  C   UNK     0      -3.326   1.183  -0.683  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.168   0.656   0.489  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.323  -0.033   1.445  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.150  -0.239   2.611  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.322  -0.271   3.895  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.745  -1.651   4.215  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.590  -1.953   3.407  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.401  -1.508   3.880  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.242  -0.652   4.735  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.713  -2.283   3.277  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.950  -2.274   3.938  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.021  -3.012   3.434  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.855  -3.743   2.262  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.890  -4.441   1.717  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.634  -3.763   1.597  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.558  -3.030   2.102  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.789  -2.753   3.985  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.219  -4.152   4.208  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.351  -2.615   2.576  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.008  -1.363   2.443  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.074   0.982   2.594  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.832   1.309   3.505  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.924   1.730   1.289  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.162   2.119   0.709  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.097   2.998   1.550  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.925   2.742   2.329  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.654   3.586   0.213  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.750   2.598  -0.539  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.017   2.676  -4.665  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.275   3.246  -5.750  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.990   2.865  -7.042  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.173   2.740  -5.737  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.939   3.344  -6.782  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.825   3.067  -4.393  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.130   2.455  -4.362  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.822   3.121   0.163  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.907   2.563   1.492  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.821   3.478   2.317  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.305   4.810   2.291  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.346   1.091   1.543  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.297   0.277   0.988  0.00  0.00           O+0
HETATM   59  C   UNK     0       6.120   0.782   2.206  0.00  0.00           C+0
HETATM   60  O   UNK     0       7.454   1.049   1.730  0.00  0.00           O+0
HETATM   61  C   UNK     0       6.114  -0.638   2.767  0.00  0.00           C+0
HETATM   62  O   UNK     0       7.199  -0.816   3.695  0.00  0.00           O+0
HETATM   63  C   UNK     0       6.270  -1.674   1.649  0.00  0.00           C+0
HETATM   64  O   UNK     0       6.142  -2.987   2.224  0.00  0.00           O+0
HETATM   65  H   UNK     0       5.419  -3.400  -0.367  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.404  -2.127  -1.120  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.671  -2.166  -1.401  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.221  -1.650   0.955  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.240   1.875   0.595  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.613  -0.202   0.380  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.395   2.633  -0.253  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.116   0.569  -1.261  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.677   1.485  -1.094  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.037   1.476  -3.190  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.549   4.118  -3.251  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.214   4.155  -1.953  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.391   2.651  -3.889  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.411   3.502  -2.708  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.498   0.488  -0.871  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.871  -0.102   0.114  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.965   0.003   4.741  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.521   0.474   3.840  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.449  -1.679   5.273  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.077  -1.707   4.859  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.968  -3.015   3.963  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.736  -4.074   2.057  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.523  -4.340   0.683  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.389  -3.044   1.568  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.605  -2.592   4.702  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.446  -4.402   3.473  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.778  -4.237   5.207  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.010  -4.906   4.126  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.100  -3.393   2.392  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.581  -2.717   1.802  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.303   1.654  -0.146  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.706   3.735   2.089  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.628   3.601   2.684  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.084   4.508   0.390  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.529   3.864  -0.384  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.818   2.509   0.032  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.299   4.340  -5.666  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.504   3.303  -7.918  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.031   3.207  -7.015  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.022   1.777  -7.165  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.200   1.655  -5.899  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.866   3.090  -6.595  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.005   4.146  -4.308  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.336   2.275  -3.419  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.109   2.651   1.894  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.875   3.152   3.359  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.833   3.523   1.907  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.081   4.989   1.356  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.475   0.773   2.583  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.519   0.437   1.503  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.922   1.495   3.015  0.00  0.00           H+0
HETATM  116  H   UNK     0       7.462   1.950   1.356  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.191  -0.826   3.326  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.946  -0.305   3.317  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.280  -1.610   1.224  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.779  -2.984   2.971  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1   63    3   68                                             
CONECT    3    2    4                                                       
CONECT    4    3   59    5   69                                             
CONECT    5    6    4                                                       
CONECT    6    7   57    5   70                                             
CONECT    7    9    6    8   71                                             
CONECT    8    7   72                                                       
CONECT    9    7   53   10   73                                             
CONECT   10   11    9                                                       
CONECT   11   12   51   10   74                                             
CONECT   12   11   46   13   75                                             
CONECT   13   14   12                                                       
CONECT   14   45   15   13   76                                             
CONECT   15   14   16   77   78                                             
CONECT   16   18   17   15                                                  
CONECT   17   16                                                            
CONECT   18   19   45   16   79                                             
CONECT   19   18   40   80   20                                             
CONECT   20   21   19                                                       
CONECT   21   37   22   38   20                                             
CONECT   22   21   23   81   82                                             
CONECT   23   34   22   24   83                                             
CONECT   24   23   25                                                       
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29   84                                                  
CONECT   29   28   30   85                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30   86                                                       
CONECT   32   30   33   87                                                  
CONECT   33   32   27   88                                                  
CONECT   34   36   23   35   89                                             
CONECT   35   34   90   91   92                                             
CONECT   36   37   34   93   94                                             
CONECT   37   21   36                                                       
CONECT   38   21   40   39                                                  
CONECT   39   38                                                            
CONECT   40   42   19   38   41                                             
CONECT   41   40   95                                                       
CONECT   42   44   40   43   96                                             
CONECT   43   42   97                                                       
CONECT   44   45   42   98   99                                             
CONECT   45   44   18   14  100                                             
CONECT   46   47   12                                                       
CONECT   47   49   46   48  101                                             
CONECT   48   47  102  103  104                                             
CONECT   49   51   47   50  105                                             
CONECT   50   49  106                                                       
CONECT   51   11   49   52  107                                             
CONECT   52   51  108                                                       
CONECT   53   54    9                                                       
CONECT   54   57   53   55  109                                             
CONECT   55   56   54  110  111                                             
CONECT   56   55  112                                                       
CONECT   57    6   54   58  113                                             
CONECT   58   57  114                                                       
CONECT   59   61    4   60  115                                             
CONECT   60   59  116                                                       
CONECT   61   62   59   63  117                                             
CONECT   62   61  118                                                       
CONECT   63   64   61    2  119                                             
CONECT   64   63  120                                                       
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    4                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   15                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   47                                                            
CONECT  102   48                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   49                                                            
CONECT  106   50                                                            
CONECT  107   51                                                            
CONECT  108   52                                                            
CONECT  109   54                                                            
CONECT  110   55                                                            
CONECT  111   55                                                            
CONECT  112   56                                                            
CONECT  113   57                                                            
CONECT  114   58                                                            
CONECT  115   59                                                            
CONECT  116   60                                                            
CONECT  117   61                                                            
CONECT  118   62                                                            
CONECT  119   63                                                            
CONECT  120   64                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  254    0
END

RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
    5.4418   -2.3425   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -1.4325    0.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2313   -0.0831    0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    0.9110    1.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7547    0.9326    1.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    0.8351    0.7353 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7537    1.7750   -0.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3730    1.1102   -1.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    2.3074   -0.8769 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5399    3.1409   -2.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    2.5721   -3.2260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4913    3.0306   -3.3909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2576    2.3651   -2.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    3.0781   -1.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6237    2.7520   -2.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039    1.1544   -2.2509 S   0  0  0  0  0  3  0  0  0  0  0  0
   -5.8939    1.4113   -1.8460 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.3265    1.1829   -0.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1677    0.6556    0.4887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3226   -0.0334    1.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3216   -0.2714    3.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -1.6505    4.2153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5898   -1.9526    3.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2420   -0.6516    4.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9498   -2.2744    3.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -3.0124    3.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -3.7430    2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -4.4411    1.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -3.7630    1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -3.0296    2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885   -2.7526    3.9853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2186   -4.1524    4.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511   -2.6153    2.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077   -1.3630    2.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9239    1.7303    1.2885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1621    2.1185    0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970    2.9980    1.5502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9249    2.7419    2.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    3.5863    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    2.5984   -0.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0167    2.6758   -4.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    3.2457   -5.7501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9904    2.8647   -7.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    2.7398   -5.7370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9392    3.3438   -6.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    3.0668   -4.3925 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1295    2.4552   -4.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    3.1207    0.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    2.5635    1.4919 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8208    3.4781    2.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    4.8099    2.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    1.0907    1.5427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2966    0.2773    0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    0.7824    2.2058 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4535    1.0494    1.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -0.6379    2.7670 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1987   -0.8159    3.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -1.6735    1.6492 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1416   -2.9869    2.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -3.4000   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044   -2.1266   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   -2.1659   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212   -1.6500    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    1.8745    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -0.2018    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    2.6327   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    0.5694   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    1.4854   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    1.4759   -3.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4114    3.5018   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    0.4878   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709   -0.1020    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652    0.0031    4.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205    0.4739    3.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -1.6786    5.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -1.7072    4.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -3.0154    3.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -4.0739    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -4.3404    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -3.0442    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051   -2.5916    4.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -4.4016    3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -4.2370    5.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -4.9057    4.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5813   -2.7173    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026    1.6543   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058    3.7345    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    3.6014    2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    4.5075    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288    3.8644   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    2.5091    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0307    3.2074   -7.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    1.7765   -7.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8663    3.0901   -6.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    4.1456   -4.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360    2.2751   -3.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    2.6506    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    3.1516    3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335    3.5228    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    4.9891    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    0.7731    2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9220    1.4946    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4620    1.9498    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 37  1  6
  2  1  1  0
  9  7  1  0
  7  6  1  0
  6 57  1  0
 57 54  1  0
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 21 22  1  0
 37 36  1  0
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 23 22  1  0
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 44 42  1  0
 18 19  1  0
 40 42  1  0
 40 19  1  0
 57 58  1  0
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 21 38  1  0
 38 40  1  0
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 63 64  1  0
 55 56  1  0
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 45 14  1  0
 14 15  1  0
 16 18  1  0
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 45100  1  1
 61 63  1  0
 18 79  1  6
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 42 43  1  0
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 23 24  1  0
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 24 25  1  0
  4  5  1  0
 25 27  1  0
 12 11  1  0
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 11 51  1  0
 27 28  2  0
 51 49  1  0
 28 29  1  0
 49 47  1  0
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 47 46  1  0
 30 32  1  0
 46 12  1  0
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  6 70  1  6
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 32 87  1  0
 33 88  1  0
 35 90  1  0
 35 91  1  0
 35 92  1  0
 31 86  1  0
M  CHG  2  16   1  17  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₂₃S

Average Mass

936.9300 Da

Monoisotopic Mass

936.29331 Da

IUPAC Name

(1'S,2S,2'S,4S,5R,6'R,7'S,9'R,10'R,12'S)-10'-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0^{2,6}]dodecan]-12'-ium-12'-olate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2(O[C@]3([H])[C@@]4([H])[S@@+]([O-])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])[C@@]4([H])C([H])([H])[C@]([H])(O[H])[C@]3(O[H])C2=O)OC([H])([H])[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H56O23S/c1-13-11-55-39(9-19(13)58-34(51)16-4-6-17(42)7-5-16)38(52)40(53)22(43)8-18-21(12-64(54)32(18)33(40)63-39)60-37-31(27(48)24(45)15(3)57-37)62-36-29(50)30(25(46)20(10-41)59-36)61-35-28(49)26(47)23(44)14(2)56-35/h4-7,13-15,18-33,35-37,41-50,53H,8-12H2,1-3H3/t13-,14+,15-,18-,19+,20-,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31-,32+,33-,35+,36+,37+,39+,40-,64+/m1/s1

InChI Key

AXXVIFVEPZSWNX-QBATYVTPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Breynia fruticosa	JEOL database	Meng, D., et al, J. Nat. Prod. 70, 824 (2007)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.64	ALOGPS
logS	-1.9	ALOGPS
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	356.81 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	207.5 m³·mol⁻¹	ChemAxon
Polarizability	89.68 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Meng, D., et al. (2007). Meng, D., et al, J. Nat. Prod. 70, 824 (2007). J. Nat. Prod..

Showing NP-Card for epibreynin D (NP0032953)

MOL for NP0032953 (epibreynin D)

3D MOL for NP0032953 (epibreynin D)

3D SDF for NP0032953 (epibreynin D)

3D-SDF for NP0032953 (epibreynin D)

PDB for NP0032953 (epibreynin D)

3D PDB for NP0032953 (epibreynin D)

SMILES for NP0032953 (epibreynin D)

INCHI for NP0032953 (epibreynin D)

Structure for NP0032953 (epibreynin D)

3D Structure for NP0032953 (epibreynin D)