NP-MRD: Showing NP-Card for 2alpha,7beta-diacetoxy-5alpha,10beta,13beta-trihydroxy-2(3-20)abeotaxa-4(+ (NP0025030)

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Record Information

Version

2.0

Created at

2021-06-19 17:15:24 UTC

Updated at

2021-06-29 23:49:43 UTC

NP-MRD ID

NP0025030

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2alpha,7beta-diacetoxy-5alpha,10beta,13beta-trihydroxy-2(3-20)abeotaxa-4(+

Provided By

JEOL Database JEOL Logo

Description

2alpha,7beta-diacetoxy-5alpha,10beta,13beta-trihydroxy-2(3-20)abeotaxa-4(+ is found in Taxus cuspidata. 2alpha,7beta-diacetoxy-5alpha,10beta,13beta-trihydroxy-2(3-20)abeotaxa-4(+ was first documented in 2007 (Huo, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119153D          

 66 68  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119153D          

 66 68  0  0  0  0            999 V2000
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    1.9389    3.7819    2.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    3.8472    3.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    5.2484    4.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    2.9126    4.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    2.2732    1.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8465    3.2849   -0.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8608    2.9094   -1.1542 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4479    3.2753   -2.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982    1.4595   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    1.2753   -2.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    0.4839   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -0.9451   -0.4353 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4637   -1.7705   -0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -1.5283    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -2.4766    1.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -0.9944    1.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4442    0.2047    2.3508 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0529    0.8144    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3543    0.7226   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.1466    1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -4.2556   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7266    2.8938   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    3.4370    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    1.7307    2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    5.2889    5.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    5.9216    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    5.5571    4.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    2.5087    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    3.4028   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    4.2874    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    3.5434   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    2.5536   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    0.2840   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    1.9841   -2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    1.4648   -3.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -1.1076   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -2.5777   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -3.0838    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -1.8804    2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -2.2988    3.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    0.1892    3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    0.0893    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954    1.2888   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    1.1010    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -0.3126   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -1.1455    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    0.2250    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633   -0.2683    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  5 27  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  0  0  0  0
 20 21  1  0  0  0  0
 25 23  1  0  0  0  0
 11 12  1  0  0  0  0
 30 16  1  0  0  0  0
 30 31  1  6  0  0  0
 16 11  1  0  0  0  0
  7  8  1  0  0  0  0
 11 10  1  0  0  0  0
 18 19  1  0  0  0  0
 10  9  2  0  0  0  0
 16 46  1  1  0  0  0
 29  9  1  0  0  0  0
  5  4  1  0  0  0  0
 23 22  1  0  0  0  0
 27 28  1  1  0  0  0
 22 20  2  0  0  0  0
 23 24  1  0  0  0  0
 20 18  1  0  0  0  0
 12 13  1  0  0  0  0
 18 17  1  0  0  0  0
 13 15  2  0  0  0  0
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 13 14  1  0  0  0  0
 30 22  1  0  0  0  0
  4  2  1  0  0  0  0
 29 27  1  0  0  0  0
  2  1  1  0  0  0  0
  9  7  1  0  0  0  0
  2  3  2  0  0  0  0
  7  6  1  0  0  0  0
 30 32  1  0  0  0  0
 23 54  1  6  0  0  0
 18 49  1  1  0  0  0
 17 47  1  0  0  0  0
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  7 39  1  1  0  0  0
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  6 38  1  0  0  0  0
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  8 40  1  0  0  0  0
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  1 35  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025030

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])\C2=C([H])\[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(O[H])C(=C([C@@]([H])(O[H])C(=O)[C@@](C([H])([H])[H])(C2([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C1([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O8/c1-11-16(27)8-15-18(31-12(2)25)7-14-10-24(6,19(9-17(14)28)32-13(3)26)22(30)21(29)20(11)23(15,4)5/h7,15-19,21,27-29H,8-10H2,1-6H3/b14-7+/t15-,16+,17-,18-,19-,21+,24-/m0/s1

> <INCHI_KEY>
JAOUGVQHSBJSPJ-PULIXTBBSA-N

> <FORMULA>
C24H34O8

> <MOLECULAR_WEIGHT>
450.528

> <EXACT_MASS>
450.225368055

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.51502727785306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S,5S,7S,8E,10S,11R,13R)-10-(acetyloxy)-2,7,13-trihydroxy-4,14,15,15-tetramethyl-3-oxotricyclo[9.3.1.1^{4,8}]hexadeca-1(14),8-dien-5-yl acetate

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.45648865999999955

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.368134062430215

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.991543879774108

> <JCHEM_PKA_STRONGEST_BASIC>
-2.982488868598309

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
115.55859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5S,7S,8E,10S,11R,13R)-10-(acetyloxy)-2,7,13-trihydroxy-4,14,15,15-tetramethyl-3-oxotricyclo[9.3.1.1^{4,8}]hexadeca-1(14),8-dien-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
   -3.2493   -3.7130   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -2.6572   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -2.6296   -1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -1.7473   -0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -0.6339    0.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7089    0.4798    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    1.7796    1.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8480    2.5356   -0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3603    2.4985    1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    2.4794    2.1692 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8122    3.8472    3.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    5.2484    4.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    2.9126    4.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    2.2732    1.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8465    3.2849   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3753    1.2753   -2.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    0.4839   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -0.9451   -0.4353 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4637   -1.7705   -0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -1.5283    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -2.4766    1.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2778   -2.1290    2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0529    0.8144    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3543    0.7226   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.1466    1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1778   -3.2550   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5745    2.3675    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    2.8938   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    3.4370    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    1.7307    2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    5.2889    5.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    5.9216    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    5.5571    4.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6030    4.2874    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    3.5434   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    2.5536   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    0.2840   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    1.9841   -2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6512   -1.1076   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -2.5777   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -3.0838    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6340   -2.2988    3.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    0.1892    3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    0.0893    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954    1.2888   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    1.1010    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -0.3126   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -1.1455    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    0.2250    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633   -0.2683    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5 27  1  0
 25 26  2  0
 27 25  1  0
 20 21  1  0
 25 23  1  0
 11 12  1  0
 30 16  1  0
 30 31  1  6
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  7  8  1  0
 11 10  1  0
 18 19  1  0
 10  9  2  0
 16 46  1  1
 29  9  1  0
  5  4  1  0
 23 22  1  0
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 20 18  1  0
 12 13  1  0
 18 17  1  0
 13 15  2  0
 17 16  1  0
 13 14  1  0
 30 22  1  0
  4  2  1  0
 29 27  1  0
  2  1  1  0
  9  7  1  0
  2  3  2  0
  7  6  1  0
 30 32  1  0
 23 54  1  6
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  1 35  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.249  -3.713  -1.134  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.208  -2.657  -0.928  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.126  -2.630  -1.491  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.637  -1.747  -0.015  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.759  -0.634   0.301  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.709   0.480   0.778  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.975   1.780   1.101  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.848   2.536  -0.097  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.599   1.551   1.696  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.360   2.498   1.634  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.770   2.479   2.169  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.939   3.782   2.785  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.812   3.847   3.826  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874   5.248   4.351  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.461   2.913   4.273  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.906   2.273   1.112  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.846   3.285  -0.045  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.861   2.909  -1.154  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.448   3.275  -2.404  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.398   1.460  -1.227  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.375   1.275  -2.331  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.857   0.484  -0.388  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.339  -0.945  -0.435  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.464  -1.771  -0.776  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.643  -1.528   0.837  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.210  -2.477   1.410  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.711  -0.994   1.397  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.278  -2.129   2.306  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.444   0.205   2.351  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.053   0.814   0.549  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.354   0.723  -0.309  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.317  -0.147   1.733  0.00  0.00           C+0
HETATM   33  H   UNK     0      -3.416  -4.256  -0.200  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.903  -4.420  -1.893  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.178  -3.255  -1.484  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.289  -0.288  -0.621  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.251   0.130   1.667  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.478   0.651   0.013  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.575   2.368   1.806  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.727   2.894  -0.310  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.096   3.437   1.145  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.846   1.731   2.961  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.571   5.289   5.194  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.234   5.922   3.569  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.886   5.557   4.702  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.843   2.509   1.639  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.853   3.403  -0.467  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.603   4.287   0.330  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.974   3.543  -1.040  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.052   2.554  -2.650  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.068   0.284  -2.396  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.449   1.984  -2.211  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.840   1.465  -3.305  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.651  -1.108  -1.256  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.371  -2.578  -0.231  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.346  -3.084   1.772  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.276  -1.880   2.684  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.634  -2.299   3.178  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.172   0.189   3.176  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.518   0.089   2.848  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.295   1.289  -1.243  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.219   1.101   0.250  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.581  -0.313  -0.589  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.614  -1.145   1.397  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.143   0.225   2.353  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.463  -0.268   2.393  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   27    4   36                                             
CONECT    6    5    7   37   38                                             
CONECT    7    8    9    6   39                                             
CONECT    8    7   40                                                       
CONECT    9   10   29    7                                                  
CONECT   10   11    9   41                                                  
CONECT   11   12   16   10   42                                             
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13   43   44   45                                             
CONECT   15   13                                                            
CONECT   16   30   11   46   17                                             
CONECT   17   18   16   47   48                                             
CONECT   18   19   20   17   49                                             
CONECT   19   18   50                                                       
CONECT   20   21   22   18                                                  
CONECT   21   20   51   52   53                                             
CONECT   22   23   20   30                                                  
CONECT   23   25   22   24   54                                             
CONECT   24   23   55                                                       
CONECT   25   26   27   23                                                  
CONECT   26   25                                                            
CONECT   27    5   25   28   29                                             
CONECT   28   27   56   57   58                                             
CONECT   29    9   27   59   60                                             
CONECT   30   16   31   22   32                                             
CONECT   31   30   61   62   63                                             
CONECT   32   30   64   65   66                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

RDKit          3D

66 68  0  0  0  0  0  0  0  0999 V2000
   -3.2493   -3.7130   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -2.6572   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -2.6296   -1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -1.7473   -0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -0.6339    0.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7089    0.4798    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    1.7796    1.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8480    2.5356   -0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991    1.5506    1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    2.4985    1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    2.4794    2.1692 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9389    3.7819    2.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    3.8472    3.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    5.2484    4.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    2.9126    4.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    2.2732    1.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8465    3.2849   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    2.9094   -1.1542 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4479    3.2753   -2.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982    1.4595   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    1.2753   -2.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    0.4839   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -0.9451   -0.4353 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4637   -1.7705   -0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -1.5283    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -2.4766    1.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -0.9944    1.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2778   -2.1290    2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    0.2047    2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    0.8144    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3543    0.7226   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.1466    1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -4.2556   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -4.4199   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778   -3.2550   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -0.2882   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    0.1300    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    0.6512    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    2.3675    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    2.8938   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    3.4370    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    1.7307    2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    5.2889    5.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    5.9216    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    5.5571    4.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    2.5087    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    3.4028   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    4.2874    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    3.5434   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    2.5536   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    0.2840   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    1.9841   -2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    1.4648   -3.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -1.1076   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -2.5777   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -3.0838    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -1.8804    2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -2.2988    3.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    0.1892    3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    0.0893    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954    1.2888   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    1.1010    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -0.3126   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -1.1455    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    0.2250    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633   -0.2683    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5 27  1  0
 25 26  2  0
 27 25  1  0
 20 21  1  0
 25 23  1  0
 11 12  1  0
 30 16  1  0
 30 31  1  6
 16 11  1  0
  7  8  1  0
 11 10  1  0
 18 19  1  0
 10  9  2  0
 16 46  1  1
 29  9  1  0
  5  4  1  0
 23 22  1  0
 27 28  1  1
 22 20  2  0
 23 24  1  0
 20 18  1  0
 12 13  1  0
 18 17  1  0
 13 15  2  0
 17 16  1  0
 13 14  1  0
 30 22  1  0
  4  2  1  0
 29 27  1  0
  2  1  1  0
  9  7  1  0
  2  3  2  0
  7  6  1  0
 30 32  1  0
 23 54  1  6
 18 49  1  1
 17 47  1  0
 17 48  1  0
 11 42  1  1
 10 41  1  0
 29 59  1  0
 29 60  1  0
  7 39  1  1
  6 37  1  0
  6 38  1  0
  5 36  1  6
 21 51  1  0
 21 52  1  0
 21 53  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
  8 40  1  0
 19 50  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 24 55  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2S,5S,7S,8S,10R,13R)-7-(Acetyloxy)-5,10,13-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1,]hexadeca-3,11-dien-2-yl acetic acid	Generator

Chemical Formula

C₂₄H₃₄O₈

Average Mass

450.5280 Da

Monoisotopic Mass

450.22537 Da

IUPAC Name

(2R,4S,5S,7S,8E,10S,11R,13R)-10-(acetyloxy)-2,7,13-trihydroxy-4,14,15,15-tetramethyl-3-oxotricyclo[9.3.1.1^{4,8}]hexadeca-1(14),8-dien-5-yl acetate

Traditional Name

(2R,4S,5S,7S,8E,10S,11R,13R)-10-(acetyloxy)-2,7,13-trihydroxy-4,14,15,15-tetramethyl-3-oxotricyclo[9.3.1.1^{4,8}]hexadeca-1(14),8-dien-5-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])\C2=C([H])\[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(O[H])C(=C([C@@]([H])(O[H])C(=O)[C@@](C([H])([H])[H])(C2([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C1([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H34O8/c1-11-16(27)8-15-18(31-12(2)25)7-14-10-24(6,19(9-17(14)28)32-13(3)26)22(30)21(29)20(11)23(15,4)5/h7,15-19,21,27-29H,8-10H2,1-6H3/b14-7+/t15-,16+,17-,18-,19-,21+,24-/m0/s1

InChI Key

JAOUGVQHSBJSPJ-PULIXTBBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taxus cuspidata	JEOL database	Huo, C., et al, Magn. Reson. Chem. 45, 527 (2007)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.76	ALOGPS
logP	0.46	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.99	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.56 m³·mol⁻¹	ChemAxon
Polarizability	46.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

28284198

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huo, C., et al. (2007). Huo, C., et al, Magn. Reson. Chem. 45, 527 (2007). Mag. Reson. Chem..

Showing NP-Card for 2alpha,7beta-diacetoxy-5alpha,10beta,13beta-trihydroxy-2(3-20)abeotaxa-4(+ (NP0025030)

MOL for NP0025030 (2alpha,7beta-diacetoxy-5alpha,10beta,13beta-trihydroxy-2(3-20)abeotaxa-4(+)

3D MOL for NP0025030 (2alpha,7beta-diacetoxy-5alpha,10beta,13beta-trihydroxy-2(3-20)abeotaxa-4(+)

3D SDF for NP0025030 (2alpha,7beta-diacetoxy-5alpha,10beta,13beta-trihydroxy-2(3-20)abeotaxa-4(+)

3D-SDF for NP0025030 (2alpha,7beta-diacetoxy-5alpha,10beta,13beta-trihydroxy-2(3-20)abeotaxa-4(+)

PDB for NP0025030 (2alpha,7beta-diacetoxy-5alpha,10beta,13beta-trihydroxy-2(3-20)abeotaxa-4(+)

3D PDB for NP0025030 (2alpha,7beta-diacetoxy-5alpha,10beta,13beta-trihydroxy-2(3-20)abeotaxa-4(+)

SMILES for NP0025030 (2alpha,7beta-diacetoxy-5alpha,10beta,13beta-trihydroxy-2(3-20)abeotaxa-4(+)

INCHI for NP0025030 (2alpha,7beta-diacetoxy-5alpha,10beta,13beta-trihydroxy-2(3-20)abeotaxa-4(+)

Structure for NP0025030 (2alpha,7beta-diacetoxy-5alpha,10beta,13beta-trihydroxy-2(3-20)abeotaxa-4(+)

3D Structure for NP0025030 (2alpha,7beta-diacetoxy-5alpha,10beta,13beta-trihydroxy-2(3-20)abeotaxa-4(+)