NP-MRD: Showing NP-Card for 25-O-acetyl-12beta-acetoxycimigenol-3-O-beta-D-xylopyranoside (NP0035039)

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Record Information

Version

2.0

Created at

2021-06-20 18:35:52 UTC

Updated at

2021-06-30 00:05:48 UTC

NP-MRD ID

NP0035039

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25-O-acetyl-12beta-acetoxycimigenol-3-O-beta-D-xylopyranoside

Provided By

JEOL Database JEOL Logo

Description

2-[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-16-(acetyloxy)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracosan-22-yl]propan-2-yl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 25-O-acetyl-12beta-acetoxycimigenol-3-O-beta-D-xylopyranoside is found in Cimicifuga fetida. 25-O-acetyl-12beta-acetoxycimigenol-3-O-beta-D-xylopyranoside was first documented in 2010 (Nian, Y., et al.). Based on a literature review very few articles have been published on 2-[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-16-(acetyloxy)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracosan-22-yl]propan-2-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120353D          

111118  0  0  0  0            999 V2000
   -3.8801    3.2704    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    2.3435    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    1.5240   -0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    2.5561    0.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.6978    0.0221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8708    0.3049    0.7022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4858   -0.1651    1.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6448   -0.2162    2.7568 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5011   -1.5191    2.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8082   -2.2834    2.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5996   -3.6523    2.8692 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5555   -3.6312    3.8751 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2824   -2.6181    4.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -3.1351    6.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4524   -3.8161    5.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -4.3229    7.1600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2250   -3.2002    8.1630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6535   -3.7368    9.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -2.3794    8.3669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2455   -1.2478    9.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -1.9197    7.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8509   -1.2346    7.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -3.3333    3.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9160   -2.6989    4.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -4.6888    2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -2.4598    1.8602 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9556   -1.7721    1.3169 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6155   -0.9453    0.0789 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7555    0.2669    0.4694 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4324    1.2345   -0.7037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9007    0.4246   -1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    2.0938   -1.1531 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5563    1.3848   -1.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    3.2996   -1.8787 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9773    3.0821   -3.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    4.3951   -3.8927 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3972    4.4340   -4.7992 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5304    5.7738   -5.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    4.2031   -4.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    3.3338   -5.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    3.2241   -6.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    1.9847   -7.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    4.0082   -6.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    5.3502   -2.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7364    5.7799   -2.2552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1684    4.8999   -1.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3247    5.1695   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    3.4100   -1.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4410    2.3617   -0.1932 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8963    3.0515    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    4.5245   -1.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    3.1778    2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    4.2987    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389    2.9962    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    1.5745   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    0.2612    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -0.4423   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    0.0349    3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    0.1239    3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -1.6998    2.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -2.4366    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -3.9472    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -4.4068    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -4.6098    4.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -3.8158    6.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -5.0693    7.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968   -4.8556    6.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -2.5484    7.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522   -2.9769   10.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -2.9644    8.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.6762    9.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.1875    6.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -1.0884    6.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -3.2893    5.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -1.6811    4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.6560    3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -5.3399    3.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893   -4.5506    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -5.2265    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -3.1514    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -1.1190    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034   -2.5259    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505   -0.6108   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.5847   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.8384    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.1562   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    1.0595   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -0.2978   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    2.4396   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869    1.5886   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    4.5720   -4.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    6.5917   -4.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    5.7094   -6.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    6.0563   -6.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603    4.1939   -4.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    4.9782   -3.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005    3.2281   -3.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    1.1059   -6.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.8943   -8.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    2.0470   -8.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    6.2348   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    6.8114   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560    5.8187   -3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    5.2464   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    4.8313    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    4.6736   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    6.2434   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    3.0627   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    3.5035    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    3.8532    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    2.3676    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12 23  1  0  0  0  0
 23 26  1  0  0  0  0
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  7 29  1  0  0  0  0
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  7  6  1  0  0  0  0
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M  END

     RDKit          3D

111118  0  0  0  0  0  0  0  0999 V2000
   -3.8801    3.2704    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    2.3435    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    1.5240   -0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    2.5561    0.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.6978    0.0221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8708    0.3049    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.1651    1.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6448   -0.2162    2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011   -1.5191    2.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8082   -2.2834    2.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -3.6523    2.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -3.6312    3.8751 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2824   -2.6181    4.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -3.1351    6.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4524   -3.8161    5.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -4.3229    7.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -3.2002    8.1630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6535   -3.7368    9.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -2.3794    8.3669 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120353D          

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    0.9206    2.3676    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0035039

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]23O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]45C([H])([H])[C@@]44C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])[C@]12C([H])([H])[H])[C@]([H])(O3)C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O12/c1-18-14-22-30(34(6,7)49-20(3)41)51-39(50-22)29(18)36(9)26(47-19(2)40)15-38-17-37(38)13-12-25(48-31-28(44)27(43)21(42)16-46-31)33(4,5)23(37)10-11-24(38)35(36,8)32(39)45/h18,21-32,42-45H,10-17H2,1-9H3/t18-,21-,22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1

> <INCHI_KEY>
MNFVVTDCAGCQMF-KFVHAXFGSA-N

> <FORMULA>
C39H60O12

> <MOLECULAR_WEIGHT>
720.897

> <EXACT_MASS>
720.408477372

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.6421367782497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-16-(acetyloxy)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-22-yl]propan-2-yl acetate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.634870437666665

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.839928889877484

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.149853806594791

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668267

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
179.31390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-16-(acetyloxy)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-22-yl]propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111118  0  0  0  0  0  0  0  0999 V2000
   -3.8801    3.2704    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    2.3435    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    1.5240   -0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    2.5561    0.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.6978    0.0221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8708    0.3049    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.1651    1.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6448   -0.2162    2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011   -1.5191    2.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8082   -2.2834    2.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -3.6523    2.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -3.6312    3.8751 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2824   -2.6181    4.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -3.1351    6.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4524   -3.8161    5.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -4.3229    7.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -3.2002    8.1630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6535   -3.7368    9.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -2.3794    8.3669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2455   -1.2478    9.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -1.9197    7.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8509   -1.2346    7.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -3.3333    3.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9160   -2.6989    4.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -4.6888    2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -2.4598    1.8602 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9556   -1.7721    1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155   -0.9453    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555    0.2669    0.4694 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4324    1.2345   -0.7037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9007    0.4246   -1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    2.0938   -1.1531 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5563    1.3848   -1.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    3.2996   -1.8787 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9773    3.0821   -3.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    4.3951   -3.8927 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3972    4.4340   -4.7992 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5304    5.7738   -5.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    4.2031   -4.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    3.3338   -5.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    3.2241   -6.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    1.9847   -7.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    4.0082   -6.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    5.3502   -2.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7364    5.7799   -2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    4.8999   -1.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3247    5.1695   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    3.4100   -1.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4410    2.3617   -0.1932 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8963    3.0515    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    4.5245   -1.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    3.1778    2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    4.2987    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389    2.9962    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    1.5745   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    0.2612    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -0.4423   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    0.0349    3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    0.1239    3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -1.6998    2.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -2.4366    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -3.9472    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -4.4068    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -4.6098    4.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -3.8158    6.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -5.0693    7.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968   -4.8556    6.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -2.5484    7.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522   -2.9769   10.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -2.9644    8.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.6762    9.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.1875    6.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -1.0884    6.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -3.2893    5.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -1.6811    4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.6560    3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -5.3399    3.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893   -4.5506    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -5.2265    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -3.1514    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -1.1190    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034   -2.5259    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505   -0.6108   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.5847   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.8384    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.1562   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    1.0595   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -0.2978   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    2.4396   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869    1.5886   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    4.5720   -4.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    6.5917   -4.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    5.7094   -6.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    6.0563   -6.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603    4.1939   -4.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    4.9782   -3.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005    3.2281   -3.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    1.1059   -6.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.8943   -8.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    2.0470   -8.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    6.2348   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    6.8114   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560    5.8187   -3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    5.2464   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    4.8313    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    4.6736   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    6.2434   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    3.0627   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    3.5035    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    3.8532    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    2.3676    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 12 23  1  0
 23 26  1  0
  9 10  1  1
  9 26  1  0
 17 16  1  0
 48 46  1  0
 34 51  1  0
 51 44  1  0
 44 45  1  0
 45 46  1  0
 16 15  1  0
 44 36  1  0
 15 14  1  0
 36 35  1  0
 34 35  1  6
 36 37  1  0
  9  7  1  0
 37 38  1  0
 26 27  1  0
 37 39  1  0
 27 28  1  0
 37 40  1  6
 12 13  1  0
 28 29  1  0
 23 24  1  1
  9  8  1  0
  7 29  1  0
  7  8  1  1
 17 18  1  0
 49 50  1  1
 19 20  1  0
 44101  1  6
 11 12  1  0
 23 25  1  0
 30 31  1  6
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 32 33  1  0
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 36 91  1  6
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 21 19  1  0
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  5  4  1  0
 32 34  1  0
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 48 49  1  0
  2  1  1  0
 48 34  1  0
  2  3  2  0
 14 13  1  0
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 17 68  1  6
 18 69  1  0
 19 70  1  1
 20 71  1  0
 21 72  1  6
 16 66  1  0
 16 67  1  0
 11 62  1  0
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 26 80  1  6
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
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  6 57  1  0
 32 89  1  1
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 38 93  1  0
 38 94  1  0
 39 95  1  0
 39 96  1  0
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 24 74  1  0
 24 75  1  0
 24 76  1  0
  8 58  1  0
  8 59  1  0
 50109  1  0
 50110  1  0
 50111  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 31 86  1  0
 31 87  1  0
 31 88  1  0
 33 90  1  0
 47105  1  0
 47106  1  0
 47107  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
 22 73  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
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      -3.880   3.270   1.616  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.136   2.344   0.705  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.668   1.524  -0.031  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.794   2.556   0.815  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.944   1.698   0.022  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.871   0.305   0.702  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.486  -0.165   1.246  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.645  -0.216   2.757  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.501  -1.519   2.011  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.808  -2.283   2.214  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.600  -3.652   2.869  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.556  -3.631   3.875  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.282  -2.618   4.855  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.212  -3.135   6.096  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.452  -3.816   5.925  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.963  -4.323   7.160  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.225  -3.200   8.163  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.654  -3.737   9.415  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.951  -2.379   8.367  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.246  -1.248   9.202  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.393  -1.920   7.024  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.851  -1.235   7.244  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.920  -3.333   3.153  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.916  -2.699   4.147  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.530  -4.689   2.710  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.696  -2.460   1.860  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.956  -1.772   1.317  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.615  -0.945   0.079  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.756   0.267   0.469  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.432   1.234  -0.704  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.901   0.425  -1.931  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.642   2.094  -1.153  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.556   1.385  -1.988  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.996   3.300  -1.879  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.977   3.082  -3.302  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.128   4.395  -3.893  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.397   4.434  -4.799  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.530   5.774  -5.544  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.699   4.203  -4.013  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.374   3.334  -5.763  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.366   3.224  -6.666  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.555   1.985  -7.486  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.440   4.008  -6.810  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.148   5.350  -2.696  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.736   5.780  -2.255  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.168   4.900  -1.119  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.325   5.170  -0.964  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.517   3.410  -1.369  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.441   2.362  -0.193  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.896   3.051   1.130  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.699   4.524  -1.662  0.00  0.00           O+0
HETATM   52  H   UNK     0      -3.496   3.178   2.635  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.784   4.299   1.261  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.939   2.996   1.624  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.422   1.575  -0.959  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.614   0.261   1.508  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.204  -0.442  -0.028  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.605   0.035   3.195  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.177   0.124   3.380  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.498  -1.700   2.835  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.303  -2.437   1.248  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.537  -3.947   3.354  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.405  -4.407   2.098  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.622  -4.610   4.369  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.546  -3.816   6.505  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.270  -5.069   7.568  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.897  -4.856   6.948  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.026  -2.548   7.793  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.652  -2.977  10.032  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.203  -2.964   8.916  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.453  -0.676   9.141  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.072  -1.188   6.568  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.216  -1.088   6.347  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.975  -3.289   5.069  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.627  -1.681   4.423  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.930  -2.656   3.734  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.711  -5.340   3.573  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.489  -4.551   2.200  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.864  -5.226   2.026  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.393  -3.151   1.058  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.417  -1.119   2.066  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.703  -2.526   1.046  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.551  -0.611  -0.382  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.102  -1.585  -0.647  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.373   0.838   1.177  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.698  -0.156  -2.407  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.474   1.060  -2.711  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.129  -0.298  -1.661  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.221   2.440  -0.291  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.287   1.589  -2.907  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.241   4.572  -4.507  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.799   6.592  -4.868  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.297   5.709  -6.324  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.598   6.056  -6.042  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.560   4.194  -4.691  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.875   4.978  -3.261  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.700   3.228  -3.519  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.548   1.106  -6.837  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.732   1.894  -8.201  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.494   2.047  -8.041  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.769   6.235  -2.855  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.792   6.811  -1.882  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.056   5.819  -3.115  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.663   5.246  -0.204  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.683   4.831   0.008  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.908   4.674  -1.746  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.536   6.243  -1.016  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.148   3.063  -2.172  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.889   3.503   1.048  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.210   3.853   1.423  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.921   2.368   1.980  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   49    6    4   55                                             
CONECT    6    7    5   56   57                                             
CONECT    7    9   29    8    6                                             
CONECT    8    9    7   58   59                                             
CONECT    9   10   26    7    8                                             
CONECT   10   11    9   60   61                                             
CONECT   11   10   12   62   63                                             
CONECT   12   23   13   11   64                                             
CONECT   13   12   14                                                       
CONECT   14   15   21   13   65                                             
CONECT   15   16   14                                                       
CONECT   16   17   15   66   67                                             
CONECT   17   16   18   19   68                                             
CONECT   18   17   69                                                       
CONECT   19   20   21   17   70                                             
CONECT   20   19   71                                                       
CONECT   21   14   19   22   72                                             
CONECT   22   21   73                                                       
CONECT   23   12   26   24   25                                             
CONECT   24   23   74   75   76                                             
CONECT   25   23   77   78   79                                             
CONECT   26   23    9   27   80                                             
CONECT   27   26   28   81   82                                             
CONECT   28   27   29   83   84                                             
CONECT   29   28    7   30   85                                             
CONECT   30   31   29   49   32                                             
CONECT   31   30   86   87   88                                             
CONECT   32   33   30   34   89                                             
CONECT   33   32   90                                                       
CONECT   34   51   35   32   48                                             
CONECT   35   36   34                                                       
CONECT   36   44   35   37   91                                             
CONECT   37   36   38   39   40                                             
CONECT   38   37   92   93   94                                             
CONECT   39   37   95   96   97                                             
CONECT   40   37   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   98   99  100                                             
CONECT   43   41                                                            
CONECT   44   51   45   36  101                                             
CONECT   45   44   46  102  103                                             
CONECT   46   48   45   47  104                                             
CONECT   47   46  105  106  107                                             
CONECT   48   46  108   49   34                                             
CONECT   49   50    5   30   48                                             
CONECT   50   49  109  110  111                                             
CONECT   51   34   44                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   14                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   36                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   42                                                            
CONECT  101   44                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   50                                                            
CONECT  110   50                                                            
CONECT  111   50                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  236    0
END

RDKit          3D

111118  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
2-[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-16-(Acetyloxy)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0,.0,.0,.0,.0,]tetracosan-22-yl]propan-2-yl acetic acid	Generator

Chemical Formula

C₃₉H₆₀O₁₂

Average Mass

720.8970 Da

Monoisotopic Mass

720.40848 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]23O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]45C([H])([H])[C@@]44C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])[C@]12C([H])([H])[H])[C@]([H])(O3)C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C39H60O12/c1-18-14-22-30(34(6,7)49-20(3)41)51-39(50-22)29(18)36(9)26(47-19(2)40)15-38-17-37(38)13-12-25(48-31-28(44)27(43)21(42)16-46-31)33(4,5)23(37)10-11-24(38)35(36,8)32(39)45/h18,21-32,42-45H,10-17H2,1-9H3/t18-,21-,22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1

InChI Key

MNFVVTDCAGCQMF-KFVHAXFGSA-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, J. Nat. Prod. 73, 93 (2010)

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	3.51	ALOGPS
logP	2.63	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	179.31 m³·mol⁻¹	ChemAxon
Polarizability	78.64 Å³	ChemAxon
Number of Rings	8	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

46184086

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nian, Y., et al. (2010). Nian, Y., et al, J. Nat. Prod. 73, 93 (2010). J. Nat. Prod..

Showing NP-Card for 25-O-acetyl-12beta-acetoxycimigenol-3-O-beta-D-xylopyranoside (NP0035039)

MOL for NP0035039 (25-O-acetyl-12beta-acetoxycimigenol-3-O-beta-D-xylopyranoside)

3D MOL for NP0035039 (25-O-acetyl-12beta-acetoxycimigenol-3-O-beta-D-xylopyranoside)

3D SDF for NP0035039 (25-O-acetyl-12beta-acetoxycimigenol-3-O-beta-D-xylopyranoside)

3D-SDF for NP0035039 (25-O-acetyl-12beta-acetoxycimigenol-3-O-beta-D-xylopyranoside)

PDB for NP0035039 (25-O-acetyl-12beta-acetoxycimigenol-3-O-beta-D-xylopyranoside)

3D PDB for NP0035039 (25-O-acetyl-12beta-acetoxycimigenol-3-O-beta-D-xylopyranoside)

SMILES for NP0035039 (25-O-acetyl-12beta-acetoxycimigenol-3-O-beta-D-xylopyranoside)

INCHI for NP0035039 (25-O-acetyl-12beta-acetoxycimigenol-3-O-beta-D-xylopyranoside)

Structure for NP0035039 (25-O-acetyl-12beta-acetoxycimigenol-3-O-beta-D-xylopyranoside)

3D Structure for NP0035039 (25-O-acetyl-12beta-acetoxycimigenol-3-O-beta-D-xylopyranoside)