NP-MRD: Showing NP-Card for 2',24-di-O-acetyl-25-anhydrohydroshengmanol-3-O-alpha-L-arabinopyranoside (NP0040555)

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Record Information

Version

2.0

Created at

2021-06-20 22:41:26 UTC

Updated at

2021-06-30 00:14:32 UTC

NP-MRD ID

NP0040555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2',24-di-O-acetyl-25-anhydrohydroshengmanol-3-O-alpha-L-arabinopyranoside

Provided By

JEOL Database JEOL Logo

Description

2',24-di-O-acetyl-25-anhydrohydroshengmanol-3-O-alpha-L-arabinopyranoside is found in Cimicifuga foetida Linnaeus. 2',24-di-O-acetyl-25-anhydrohydroshengmanol-3-O-alpha-L-arabinopyranoside was first documented in 2011 (Nian, Y., et al.). Based on a literature review very few articles have been published on (23R,24R)-3beta-(2-O-Acetyl-alpha-L-arabinopyranosyloxy)-16beta,23-epoxycycloarta-25-ene-15alpha,16alpha,24-triol 24-acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100413D          

110116  0  0  0  0            999 V2000
    8.8795    2.4085   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524    3.2489   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    4.2366   -1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    3.2487   -0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2517    4.6011    0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    4.7685    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    6.2314    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    3.8940    1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680    2.8446   -1.4223 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7521    1.5092   -2.1376 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4414    0.8758   -2.6422 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7332   -0.3592   -3.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.5428   -1.4113 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6876    1.6535   -0.3322 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5661    1.1908    0.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409    2.8841   -0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    1.8872    0.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3009    2.2230    1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    0.5825   -0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9007   -0.5294    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.7319   -0.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6904    0.8786    1.2505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2019    1.0566    1.1364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8469   -0.2452    0.6423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4125   -0.2138    0.5345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0342    0.1547    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184    0.8352   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9063   -1.6507    0.1568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3243   -1.6335   -0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763   -2.8773    0.2232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0057   -3.0973   -0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1950   -2.3771   -0.4428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8615   -2.9503    0.8087 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5394   -1.8991    1.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8423   -3.6285    1.7406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4194   -3.6944    3.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4990   -2.8839    1.6840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4964   -3.5335    2.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231   -3.2293    3.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937   -3.9030    4.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619   -2.5158    4.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -2.1928   -1.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7048   -2.1811   -0.9724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2008   -0.7851   -0.6430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9123    0.1139   -1.8162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -0.3765   -0.9813 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1583   -1.4519   -1.6120 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5976   -1.0727   -2.0005 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0228    0.3346   -1.5746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4761    1.3316   -2.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6411    1.6950    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9030    2.4099   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3576    4.1747   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1138    5.2613   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    4.0504   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4638    2.5848    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    6.7558    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551    6.6396    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    6.3690    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526    3.6343   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517    0.8093   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    1.6798   -2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    1.6182   -3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -1.1437   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.7719   -3.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960   -0.1060   -4.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.3835   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225    1.5786    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    2.7395   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    3.0326    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -0.8371    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -0.1936    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -1.4353    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    1.6834   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5848    1.3154    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    1.9006    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -0.9940    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275    0.0922    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814   -0.5195    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882    1.1795    2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786    1.8427   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138    0.8698   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5854    0.6260   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -2.3170    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2704   -3.7038    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8767   -2.4701   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9737   -1.3073   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6263   -3.6836    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7998   -2.2940    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6815   -4.6662    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9556   -3.0460    3.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6204   -1.8507    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105   -3.6168    5.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050   -4.9877    4.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -3.5841    4.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571   -3.2169   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   -1.6113   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -2.5611   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -2.8726   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -0.2803   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991    1.1591   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -1.8489   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -2.3013   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -1.8235   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -1.1954   -3.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    1.0820   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    1.3095   -2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    2.3666   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  1  0  0  0
 28 29  1  0  0  0  0
 32 31  1  0  0  0  0
 46 47  1  6  0  0  0
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  9 10  1  0  0  0  0
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  9  4  1  0  0  0  0
 23 22  1  0  0  0  0
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 22 21  1  0  0  0  0
  2  1  2  3  0  0  0
  2  3  1  0  0  0  0
 30 37  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END

     RDKit          3D

110116  0  0  0  0  0  0  0  0999 V2000
    8.8795    2.4085   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524    3.2489   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    4.2366   -1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    3.2487   -0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2517    4.6011    0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    4.7685    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    6.2314    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    3.8940    1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680    2.8446   -1.4223 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7521    1.5092   -2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    0.8758   -2.6422 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7332   -0.3592   -3.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.5428   -1.4113 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6876    1.6535   -0.3322 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5661    1.1908    0.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409    2.8841   -0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    1.8872    0.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3009    2.2230    1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    0.5825   -0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9007   -0.5294    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.7319   -0.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6904    0.8786    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019    1.0566    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -0.2452    0.6423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4125   -0.2138    0.5345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0342    0.1547    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184    0.8352   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9063   -1.6507    0.1568 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100413D          

110116  0  0  0  0            999 V2000
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   -4.5347   -1.6113   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -2.5611   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -2.8726   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -0.2803   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991    1.1591   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -1.8489   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -2.3013   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -1.8235   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -1.1954   -3.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    1.0820   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    1.3095   -2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    2.3666   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0040555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]2(O[H])O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[C@@]33C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])[C@]12C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C(=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O11/c1-19(2)29(47-21(4)40)24-16-20(3)31-35(8)14-15-38-18-37(38)13-12-27(49-32-30(48-22(5)41)28(43)23(42)17-46-32)34(6,7)25(37)10-11-26(38)36(35,9)33(44)39(31,45)50-24/h20,23-33,42-45H,1,10-18H2,2-9H3/t20-,23+,24-,25+,26+,27+,28+,29-,30-,31-,32+,33-,35-,36-,37-,38+,39-/m1/s1

> <INCHI_KEY>
IKJYPFURCQOHLX-CXDSWQFUSA-N

> <FORMULA>
C39H60O11

> <MOLECULAR_WEIGHT>
704.898

> <EXACT_MASS>
704.413562752

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
78.40122695770422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-18-{[(2S,3R,4S,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl]-2-methylprop-2-en-1-yl acetate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.671539346333332

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.761738036436476

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.895926888544924

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52730274658835

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
179.4039

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-18-{[(2S,3R,4S,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl]-2-methylprop-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110116  0  0  0  0  0  0  0  0999 V2000
    8.8795    2.4085   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524    3.2489   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    4.2366   -1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    3.2487   -0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2517    4.6011    0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    4.7685    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    6.2314    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    3.8940    1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680    2.8446   -1.4223 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7521    1.5092   -2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    0.8758   -2.6422 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7332   -0.3592   -3.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.5428   -1.4113 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6876    1.6535   -0.3322 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5661    1.1908    0.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409    2.8841   -0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    1.8872    0.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3009    2.2230    1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    0.5825   -0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9007   -0.5294    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.7319   -0.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6904    0.8786    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019    1.0566    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -0.2452    0.6423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4125   -0.2138    0.5345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0342    0.1547    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184    0.8352   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9063   -1.6507    0.1568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3243   -1.6335   -0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763   -2.8773    0.2232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0057   -3.0973   -0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1950   -2.3771   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8615   -2.9503    0.8087 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5394   -1.8991    1.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8423   -3.6285    1.7406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4194   -3.6944    3.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4990   -2.8839    1.6840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4964   -3.5335    2.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231   -3.2293    3.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937   -3.9030    4.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619   -2.5158    4.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -2.1928   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -2.1811   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -0.7851   -0.6430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9123    0.1139   -1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -0.3765   -0.9813 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1583   -1.4519   -1.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -1.0727   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    0.3346   -1.5746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4761    1.3316   -2.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6411    1.6950    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9030    2.4099   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3576    4.1747   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1138    5.2613   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    4.0504   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4638    2.5848    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    6.7558    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551    6.6396    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    6.3690    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526    3.6343   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517    0.8093   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    1.6798   -2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    1.6182   -3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -1.1437   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.7719   -3.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960   -0.1060   -4.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.3835   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225    1.5786    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    2.7395   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    3.0326    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -0.8371    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -0.1936    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -1.4353    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    1.6834   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    1.7519    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    0.0052    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    1.3154    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    1.9006    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -0.9940    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275    0.0922    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814   -0.5195    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882    1.1795    2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786    1.8427   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138    0.8698   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5854    0.6260   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -2.3170    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2704   -3.7038    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8767   -2.4701   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9737   -1.3073   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6263   -3.6836    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7998   -2.2940    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6815   -4.6662    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9556   -3.0460    3.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6204   -1.8507    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105   -3.6168    5.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050   -4.9877    4.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -3.5841    4.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571   -3.2169   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   -1.6113   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -2.5611   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -2.8726   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -0.2803   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991    1.1591   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -1.8489   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -2.3013   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -1.8235   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -1.1954   -3.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    1.0820   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    1.3095   -2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    2.3666   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  1
 28 29  1  0
 32 31  1  0
 46 47  1  6
 44 46  1  0
 21 46  1  0
 46 45  1  0
 42 43  1  0
 49 50  1  6
 49 19  1  0
 28 25  1  0
 25 24  1  0
 44 43  1  6
 19 17  1  0
 17 14  1  0
 13 49  1  0
 13 14  1  0
 44 24  1  0
 31 30  1  0
 33 34  1  0
 35 36  1  0
 13 11  1  0
  9 10  1  0
 10 11  1  0
 24 23  1  0
  9  4  1  0
 23 22  1  0
  4  2  1  0
 22 21  1  0
  2  1  2  3
  2  3  1  0
 30 37  1  0
 11 12  1  0
 37 38  1  0
 17 18  1  0
 21 19  1  0
 14 15  1  1
 49 48  1  0
  9 60  1  6
 48 47  1  0
  4  5  1  0
 42 28  1  0
 38 39  1  0
 44 45  1  0
 39 40  1  0
 37 35  1  0
 39 41  2  0
 25 26  1  1
 14 16  1  0
 16  9  1  0
 35 33  1  0
  5  6  1  0
 25 27  1  0
  6  8  2  0
 33 32  1  0
  6  7  1  0
 30 29  1  0
 36 93  1  0
 34 91  1  0
 30 87  1  1
 33 90  1  6
 35 92  1  6
 37 94  1  1
 32 88  1  0
 32 89  1  0
 42 98  1  0
 42 99  1  0
 28 86  1  1
 43100  1  0
 43101  1  0
 24 79  1  1
 23 77  1  0
 23 78  1  0
 22 75  1  0
 22 76  1  0
 21 74  1  6
 48106  1  0
 48107  1  0
 47104  1  0
 47105  1  0
 45102  1  0
 45103  1  0
 26 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 27 85  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 50108  1  0
 50109  1  0
 50110  1  0
 17 69  1  6
 13 67  1  1
 10 61  1  0
 10 62  1  0
 11 63  1  6
  4 56  1  1
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 18 70  1  0
 15 68  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
  7 57  1  0
  7 58  1  0
  7 59  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       8.880   2.409  -0.375  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.952   3.249  -0.869  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.301   4.237  -1.949  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.520   3.249  -0.346  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.252   4.601   0.106  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.342   4.769   1.103  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.197   6.231   1.399  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.718   3.894   1.693  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.468   2.845  -1.422  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.752   1.509  -2.138  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.441   0.876  -2.642  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.733  -0.359  -3.491  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.566   0.543  -1.411  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.688   1.654  -0.332  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.566   1.191   0.688  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.141   2.884  -0.877  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.256   1.887   0.235  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.301   2.223   1.622  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.497   0.583  -0.105  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.901  -0.529   0.913  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.049   0.732  -0.136  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.690   0.879   1.250  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.202   1.057   1.136  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.847  -0.245   0.642  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.412  -0.214   0.535  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.034   0.155   1.905  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.918   0.835  -0.480  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.906  -1.651   0.157  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.324  -1.634  -0.049  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.976  -2.877   0.223  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.006  -3.097  -0.748  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.195  -2.377  -0.443  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.861  -2.950   0.809  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.539  -1.899   1.507  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.842  -3.628   1.741  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.419  -3.694   3.057  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.499  -2.884   1.684  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.496  -3.534   2.510  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.523  -3.229   3.833  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.394  -3.903   4.547  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.362  -2.516   4.366  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.223  -2.193  -1.104  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.705  -2.181  -0.972  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.201  -0.785  -0.643  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.912   0.114  -1.816  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.738  -0.377  -0.981  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.158  -1.452  -1.612  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.598  -1.073  -2.001  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.023   0.335  -1.575  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.476   1.332  -2.638  0.00  0.00           C+0
HETATM   51  H   UNK     0       8.641   1.695   0.409  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.903   2.410  -0.739  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.358   4.175  -2.233  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.114   5.261  -1.614  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.710   4.050  -2.851  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.464   2.585   0.522  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.841   6.756   0.508  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.155   6.640   1.730  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.464   6.369   2.199  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.453   3.634  -2.184  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.252   0.809  -1.455  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.449   1.680  -2.967  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.955   1.618  -3.284  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.221  -1.144  -2.903  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.815  -0.772  -3.918  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.396  -0.106  -4.326  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.978  -0.384  -0.986  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.223   1.579   1.516  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.782   2.740  -0.267  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.854   3.033   1.688  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.945  -0.837   0.825  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.766  -0.194   1.946  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.300  -1.435   0.803  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.259   1.683  -0.645  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.273   1.752   1.763  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.488   0.005   1.880  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.585   1.315   2.129  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.428   1.901   0.476  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.611  -0.994   1.416  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.128   0.092   1.879  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.681  -0.520   2.693  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.788   1.180   2.201  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.579   1.843  -0.219  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.014   0.870  -0.502  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.585   0.626  -1.499  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.669  -2.317   0.998  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.270  -3.704   0.082  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.877  -2.470  -1.295  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.974  -1.307  -0.340  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.626  -3.684   0.528  0.00  0.00           H+0
HETATM   91  H   UNK     0     -10.800  -2.294   2.364  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.681  -4.666   1.424  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.956  -3.046   3.631  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.620  -1.851   2.035  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.410  -3.617   5.603  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.505  -4.988   4.476  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.441  -3.584   4.117  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.557  -3.217  -1.306  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.535  -1.611  -1.980  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.284  -2.561  -1.909  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.391  -2.873  -0.181  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.037  -0.280  -2.821  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.199   1.159  -1.763  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.316  -1.849  -2.518  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.200  -2.301  -0.918  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.273  -1.823  -1.569  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.712  -1.195  -3.085  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.855   1.082  -3.636  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.389   1.310  -2.731  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.764   2.367  -2.433  0.00  0.00           H+0
CONECT    1    2   51   52                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   53   54   55                                             
CONECT    4    9    2    5   56                                             
CONECT    5    4    6                                                       
CONECT    6    5    8    7                                                  
CONECT    7    6   57   58   59                                             
CONECT    8    6                                                            
CONECT    9   10    4   60   16                                             
CONECT   10    9   11   61   62                                             
CONECT   11   13   10   12   63                                             
CONECT   12   11   64   65   66                                             
CONECT   13   49   14   11   67                                             
CONECT   14   17   13   15   16                                             
CONECT   15   14   68                                                       
CONECT   16   14    9                                                       
CONECT   17   19   14   18   69                                             
CONECT   18   17   70                                                       
CONECT   19   20   49   17   21                                             
CONECT   20   19   71   72   73                                             
CONECT   21   46   22   19   74                                             
CONECT   22   23   21   75   76                                             
CONECT   23   24   22   77   78                                             
CONECT   24   25   44   23   79                                             
CONECT   25   28   24   26   27                                             
CONECT   26   25   80   81   82                                             
CONECT   27   25   83   84   85                                             
CONECT   28   29   25   42   86                                             
CONECT   29   28   30                                                       
CONECT   30   31   37   29   87                                             
CONECT   31   32   30                                                       
CONECT   32   31   33   88   89                                             
CONECT   33   34   35   32   90                                             
CONECT   34   33   91                                                       
CONECT   35   36   37   33   92                                             
CONECT   36   35   93                                                       
CONECT   37   30   38   35   94                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   95   96   97                                             
CONECT   41   39                                                            
CONECT   42   43   28   98   99                                             
CONECT   43   42   44  100  101                                             
CONECT   44   46   43   24   45                                             
CONECT   45   46   44  102  103                                             
CONECT   46   47   44   21   45                                             
CONECT   47   46   48  104  105                                             
CONECT   48   49   47  106  107                                             
CONECT   49   50   19   13   48                                             
CONECT   50   49  108  109  110                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   30                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   40                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   48                                                            
CONECT  108   50                                                            
CONECT  109   50                                                            
CONECT  110   50                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  232    0
END

RDKit          3D

110116  0  0  0  0  0  0  0  0999 V2000
    8.8795    2.4085   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524    3.2489   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    4.2366   -1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    3.2487   -0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2517    4.6011    0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(23R,24R)-3b-(2-O-Acetyl-a-L-arabinopyranosyloxy)-16b,23-epoxycycloarta-25-ene-15a,16a,24-triol 24-acetate	Generator
(23R,24R)-3b-(2-O-Acetyl-a-L-arabinopyranosyloxy)-16b,23-epoxycycloarta-25-ene-15a,16a,24-triol 24-acetic acid	Generator
(23R,24R)-3beta-(2-O-Acetyl-alpha-L-arabinopyranosyloxy)-16beta,23-epoxycycloarta-25-ene-15alpha,16alpha,24-triol 24-acetic acid	Generator
(23R,24R)-3Β-(2-O-acetyl-α-L-arabinopyranosyloxy)-16β,23-epoxycycloarta-25-ene-15α,16α,24-triol 24-acetate	Generator
(23R,24R)-3Β-(2-O-acetyl-α-L-arabinopyranosyloxy)-16β,23-epoxycycloarta-25-ene-15α,16α,24-triol 24-acetic acid	Generator

Chemical Formula

C₃₉H₆₀O₁₁

Average Mass

704.8980 Da

Monoisotopic Mass

704.41356 Da

IUPAC Name

(1R)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-18-{[(2S,3R,4S,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl]-2-methylprop-2-en-1-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]2(O[H])O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[C@@]33C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])[C@]12C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C(=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C39H60O11/c1-19(2)29(47-21(4)40)24-16-20(3)31-35(8)14-15-38-18-37(38)13-12-27(49-32-30(48-22(5)41)28(43)23(42)17-46-32)34(6,7)25(37)10-11-26(38)36(35,9)33(44)39(31,45)50-24/h20,23-33,42-45H,1,10-18H2,2-9H3/t20-,23+,24-,25+,26+,27+,28+,29-,30-,31-,32+,33-,35-,36-,37-,38+,39-/m1/s1

InChI Key

IKJYPFURCQOHLX-CXDSWQFUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Actaea cimicifuga	JEOL database	Nian, Y., et al, Phytochem. 72, 1473 (2011)

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	3.65	ALOGPS
logP	3.67	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	10.9	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	179.4 m³·mol⁻¹	ChemAxon
Polarizability	78.4 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101805597

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nian, Y., et al. (2011). Nian, Y., et al, Phytochem. 72, 1473 (2011). Phytochem..

Showing NP-Card for 2',24-di-O-acetyl-25-anhydrohydroshengmanol-3-O-alpha-L-arabinopyranoside (NP0040555)

MOL for NP0040555 (2',24-di-O-acetyl-25-anhydrohydroshengmanol-3-O-alpha-L-arabinopyranoside)

3D MOL for NP0040555 (2',24-di-O-acetyl-25-anhydrohydroshengmanol-3-O-alpha-L-arabinopyranoside)

3D SDF for NP0040555 (2',24-di-O-acetyl-25-anhydrohydroshengmanol-3-O-alpha-L-arabinopyranoside)

3D-SDF for NP0040555 (2',24-di-O-acetyl-25-anhydrohydroshengmanol-3-O-alpha-L-arabinopyranoside)

PDB for NP0040555 (2',24-di-O-acetyl-25-anhydrohydroshengmanol-3-O-alpha-L-arabinopyranoside)

3D PDB for NP0040555 (2',24-di-O-acetyl-25-anhydrohydroshengmanol-3-O-alpha-L-arabinopyranoside)

SMILES for NP0040555 (2',24-di-O-acetyl-25-anhydrohydroshengmanol-3-O-alpha-L-arabinopyranoside)

INCHI for NP0040555 (2',24-di-O-acetyl-25-anhydrohydroshengmanol-3-O-alpha-L-arabinopyranoside)

Structure for NP0040555 (2',24-di-O-acetyl-25-anhydrohydroshengmanol-3-O-alpha-L-arabinopyranoside)

3D Structure for NP0040555 (2',24-di-O-acetyl-25-anhydrohydroshengmanol-3-O-alpha-L-arabinopyranoside)