NP-MRD: Showing NP-Card for 8-demethyl epothilone A 3-α-D-arabinofuranoside (NP0008564)

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Record Information

Version

1.0

Created at

2020-12-09 06:07:22 UTC

Updated at

2021-07-15 17:00:47 UTC

NP-MRD ID

NP0008564

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-demethyl epothilone A 3-α-D-arabinofuranoside

Provided By

NPAtlas

Description

8-demethyl epothilone A 3-α-D-arabinofuranoside is found in Sorangium cellulosum. It was first documented in 2009 (PMID: 19575038). Based on a literature review very few articles have been published on 8-demethyl epothilone A 3-alpha-D-arabinofuranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119563D          

 87 90  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -2.3392    4.1297    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    5.9004    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    2.9497    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    3.7735    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7044    0.5746    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    1.6184    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.1230    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    1.0847   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    2.4606   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    2.2137   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -0.9977    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -2.7737    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378   -3.3972    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097   -3.6212    2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -4.3595    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3769   -5.3555    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -5.1502   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -4.1708   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -3.9360   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975   -1.9068   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    0.6179   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.6025   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 28 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
  9  4  1  0
 42 10  1  0
 14 12  1  0
 37 30  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  5 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
 10 51  1  6
 11 52  1  0
 11 53  1  0
 12 54  1  6
 14 55  1  6
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  6
 20 65  1  0
 21 66  1  1
 22 67  1  0
 22 68  1  0
 22 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  1
 30 77  1  1
 32 78  1  1
 33 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  1
 36 83  1  0
 37 84  1  6
 38 85  1  0
 39 86  1  0
 39 87  1  0
M  END


  Mrv1652307012119563D          

 87 90  0  0  0  0            999 V2000
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    3.5447   -1.2155   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -1.7388   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793   -2.5144   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5110   -3.9402   -1.3660 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7812   -3.5537    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249   -2.5900   -0.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4105    0.9733   -0.6991 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8189    1.5213   -0.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4815    1.8700    0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2223   -1.0666   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0998   -1.5648   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
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  6  7  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  9  4  1  0  0  0  0
 42 10  1  0  0  0  0
 14 12  1  0  0  0  0
 37 30  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 46  1  0  0  0  0
  5 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 10 51  1  6  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  6  0  0  0
 14 55  1  6  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
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 19 64  1  6  0  0  0
 20 65  1  0  0  0  0
 21 66  1  1  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  1  0  0  0
 30 77  1  1  0  0  0
 32 78  1  1  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 82  1  1  0  0  0
 36 83  1  0  0  0  0
 37 84  1  6  0  0  0
 38 85  1  0  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])C(=O)O[C@]([H])(C(=C(/[H])C3=C([H])SC(=N3)C([H])([H])[H])\C([H])([H])[H])C([H])([H])[C@]3([H])O[C@]3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C(=O)C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H45NO10S/c1-15(10-18-14-42-17(3)31-18)21-11-22-20(38-22)9-7-6-8-19(33)16(2)28(37)30(4,5)24(12-25(34)39-21)41-29-27(36)26(35)23(13-32)40-29/h10,14,16,19-24,26-27,29,32-33,35-36H,6-9,11-13H2,1-5H3/b15-10+/t16-,19+,20-,21+,22+,23-,24+,26-,27-,29-/m1/s1

> <INCHI_KEY>
KIRUUCDTXBZETK-IZLMMKDCSA-N

> <FORMULA>
C30H45NO10S

> <MOLECULAR_WEIGHT>
611.75

> <EXACT_MASS>
611.276417827

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
64.87822122964567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,7S,10R,11S,16R)-7-{[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.3366835599999978

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.784652777429685

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.275501690044917

> <JCHEM_PKA_STRONGEST_BASIC>
2.726332752581732

> <JCHEM_POLAR_SURFACE_AREA>
168.17

> <JCHEM_REFRACTIVITY>
152.101

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,7S,10R,11S,16R)-7-{[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
    3.8316   -1.3929    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.2155   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -1.7388   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793   -2.5144   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632   -3.2155   -2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5110   -3.9402   -1.3660 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -3.3189    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812   -3.5537    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249   -2.5900   -0.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -0.4528   -1.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4105    0.9733   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    1.5213   -0.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4815    1.8700    0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970    2.8905   -0.4676 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8844    3.6729    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    4.5299   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174    4.9998   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    3.9917   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    3.9858    0.5348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0884    5.1625    1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    2.8633    1.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9621    3.2087    2.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    1.5106    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    0.7019    1.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    0.9226    0.3427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7695    0.7129    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    1.7556   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -0.4485   -0.2286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3360   -1.1363   -0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -2.3041   -0.0188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8960   -2.1495    0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205   -3.4002    0.7794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8488   -4.1673    1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745   -5.4311    1.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -4.0887   -0.5210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2345   -4.0549   -1.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -3.3144   -1.1022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5009   -2.6389   -2.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -0.3576   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -1.3576   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -2.5689   -1.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.0666   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864   -0.8642    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -2.4625    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -0.9560    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998   -1.5648   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0355   -3.2708   -3.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960   -4.6634    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6868   -2.9619    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399   -3.3462    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963   -0.4865   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    1.1158    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    1.5854   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.0277   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    3.5043   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    4.3870    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    3.0700    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    4.0151   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    5.4152   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    5.3821    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    5.9001   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    4.1715   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    3.0156   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    4.1297    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    5.9004    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    2.9497    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    3.7735    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    3.8947    3.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    2.3071    3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    0.5746    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    1.6184    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.1230    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    1.0847   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    2.4606   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    2.2137   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -0.9977    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -2.7737    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378   -3.3972    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097   -3.6212    2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -4.3595    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3769   -5.3555    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -5.1502   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -4.1708   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -3.9360   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975   -1.9068   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    0.6179   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.6025   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 28 39  1  0
 39 40  1  0
 40 41  2  0
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  9  4  1  0
 42 10  1  0
 14 12  1  0
 37 30  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  5 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
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 27 74  1  0
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 37 84  1  6
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 39 86  1  0
 39 87  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       3.832  -1.393   0.660  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.545  -1.216  -0.782  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.364  -1.739  -1.668  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.579  -2.514  -1.305  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.263  -3.216  -2.277  0.00  0.00           C+0
HETATM    6  S   UNK     0       7.511  -3.940  -1.366  0.00  0.00           S+0
HETATM    7  C   UNK     0       7.096  -3.319   0.171  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.781  -3.554   1.497  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.025  -2.590  -0.096  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.309  -0.453  -1.215  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.410   0.973  -0.699  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.819   1.521  -0.758  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.481   1.870   0.409  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.997   2.890  -0.468  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.884   3.673   0.147  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.168   4.530  -0.861  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.817   5.000  -0.297  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.253   3.992  -0.531  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.342   3.986   0.535  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.088   5.162   1.293  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.193   2.863   1.517  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.962   3.209   2.799  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.434   1.511   1.069  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.528   0.702   1.349  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.564   0.923   0.343  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.769   0.713   1.271  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.104   1.756  -0.800  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.227  -0.449  -0.229  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.336  -1.136  -0.579  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.666  -2.304  -0.019  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.896  -2.150   0.657  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.420  -3.400   0.779  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.849  -4.167   1.955  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.474  -5.431   1.982  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.130  -4.089  -0.521  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.234  -4.055  -1.385  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.986  -3.314  -1.102  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.501  -2.639  -2.240  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.136  -0.358  -1.271  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.029  -1.358  -1.001  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.432  -2.569  -1.164  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.222  -1.067  -0.634  0.00  0.00           O+0
HETATM   43  H   UNK     0       4.786  -0.864   0.952  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.866  -2.462   0.893  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.020  -0.956   1.284  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.100  -1.565  -2.701  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.035  -3.271  -3.358  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.996  -4.663   1.533  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.687  -2.962   1.620  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.040  -3.346   2.280  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.296  -0.487  -2.319  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.930   1.116   0.260  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.840   1.585  -1.460  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.451   1.028  -1.522  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.777   3.504  -0.959  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.372   4.387   0.870  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.197   3.070   0.777  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.946   4.015  -1.814  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.811   5.415  -1.072  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.897   5.382   0.718  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.572   5.900  -0.938  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.802   4.172  -1.504  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.212   3.016  -0.645  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.339   4.130   0.141  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.130   5.900   0.610  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.111   2.950   1.839  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.901   3.773   2.566  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.365   3.895   3.453  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.163   2.307   3.410  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.704   0.575   0.711  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.928   1.618   1.900  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.630  -0.123   1.970  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.632   1.085  -1.552  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.906   2.461  -0.497  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.302   2.214  -1.408  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.741  -0.998   0.608  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.008  -2.774   0.702  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.538  -3.397   0.882  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.010  -3.621   2.896  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.774  -4.359   1.720  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.377  -5.356   1.531  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.800  -5.150  -0.369  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.932  -4.171  -2.318  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.113  -3.936  -1.394  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.098  -1.907  -1.902  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.612   0.618  -1.262  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.470  -0.603  -2.296  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   10                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   48   49   50                                             
CONECT    9    7    4                                                       
CONECT   10    2   11   42   51                                             
CONECT   11   10   12   52   53                                             
CONECT   12   11   13   14   54                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   12   55                                             
CONECT   15   14   16   56   57                                             
CONECT   16   15   17   58   59                                             
CONECT   17   16   18   60   61                                             
CONECT   18   17   19   62   63                                             
CONECT   19   18   20   21   64                                             
CONECT   20   19   65                                                       
CONECT   21   19   22   23   66                                             
CONECT   22   21   67   68   69                                             
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25   70   71   72                                             
CONECT   27   25   73   74   75                                             
CONECT   28   25   29   39   76                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   37   77                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   35   78                                             
CONECT   33   32   34   79   80                                             
CONECT   34   33   81                                                       
CONECT   35   32   36   37   82                                             
CONECT   36   35   83                                                       
CONECT   37   35   38   30   84                                             
CONECT   38   37   85                                                       
CONECT   39   28   40   86   87                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   10                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    5                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
    3.8316   -1.3929    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.2155   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -1.7388   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793   -2.5144   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632   -3.2155   -2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5110   -3.9402   -1.3660 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -3.3189    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812   -3.5537    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249   -2.5900   -0.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -0.4528   -1.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4105    0.9733   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    1.5213   -0.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4815    1.8700    0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970    2.8905   -0.4676 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8844    3.6729    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    4.5299   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174    4.9998   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    3.9917   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    3.9858    0.5348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0884    5.1625    1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    2.8633    1.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9621    3.2087    2.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    1.5106    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    0.7019    1.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    0.9226    0.3427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7695    0.7129    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    1.7556   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -0.4485   -0.2286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3360   -1.1363   -0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -2.3041   -0.0188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8960   -2.1495    0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205   -3.4002    0.7794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8488   -4.1673    1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745   -5.4311    1.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -4.0887   -0.5210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2345   -4.0549   -1.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -3.3144   -1.1022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5009   -2.6389   -2.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -0.3576   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -1.3576   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -2.5689   -1.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.0666   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0203   -0.9560    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0355   -3.2708   -3.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960   -4.6634    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6868   -2.9619    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2963   -0.4865   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    1.1158    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    1.5854   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.0277   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    3.5043   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    4.3870    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    3.0700    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    4.0151   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    5.4152   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    5.3821    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    5.9001   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    4.1715   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    3.0156   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    4.1297    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    5.9004    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    2.9497    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    3.7735    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    3.8947    3.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    2.3071    3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    0.5746    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    1.6184    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.1230    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    1.0847   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    2.4606   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    2.2137   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -0.9977    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -2.7737    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378   -3.3972    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097   -3.6212    2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -4.3595    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3769   -5.3555    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -5.1502   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -4.1708   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -3.9360   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975   -1.9068   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    0.6179   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.6025   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 18 19  1  0
 19 20  1  0
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 35 37  1  0
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  9  4  1  0
 42 10  1  0
 14 12  1  0
 37 30  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  5 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
 10 51  1  6
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 14 55  1  6
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
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 28 76  1  1
 30 77  1  1
 32 78  1  1
 33 79  1  0
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 35 82  1  1
 36 83  1  0
 37 84  1  6
 38 85  1  0
 39 86  1  0
 39 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
8-Demethyl epothilone a 3-a-D-arabinofuranoside	Generator
8-Demethyl epothilone a 3-α-D-arabinofuranoside	Generator

Chemical Formula

C₃₀H₄₅NO₁₀S

Average Mass

611.7500 Da

Monoisotopic Mass

611.27642 Da

IUPAC Name

(1S,3S,7S,10R,11S,16R)-7-{[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-11-hydroxy-8,8,10-trimethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](O)CCCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C2O)C(C)(C)C1=O)C(\C)=C\C1=CSC(C)=N1

InChI Identifier

InChI=1S/C30H45NO10S/c1-15(10-18-14-42-17(3)31-18)21-11-22-20(38-22)9-7-6-8-19(33)16(2)28(37)30(4,5)24(12-25(34)39-21)41-29-27(36)26(35)23(13-32)40-29/h10,14,16,19-24,26-27,29,32-33,35-36H,6-9,11-13H2,1-5H3/b15-10+/t16-,19+,20-,21+,22+,23-,24+,26-,27?,29-/m1/s1

InChI Key

KIRUUCDTXBZETK-IZLMMKDCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Sorangium cellulosum	NPAtlas	19575038

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	1.8	ALOGPS
logP	2.34	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	2.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	168.17 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	152.1 m³·mol⁻¹	ChemAxon
Polarizability	64.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011137

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586184

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang J, Zhang H, Ying L, Wang C, Jiang N, Zhou Y, Wang H, Bai H: Five new epothilone metabolites from Sorangium cellulosum strain So0157-2. J Antibiot (Tokyo). 2009 Sep;62(9):483-7. doi: 10.1038/ja.2009.55. Epub 2009 Jul 3. [PubMed:19575038 ]

Showing NP-Card for 8-demethyl epothilone A 3-α-D-arabinofuranoside (NP0008564)

MOL for NP0008564 (8-demethyl epothilone A 3-α-D-arabinofuranoside)

3D MOL for NP0008564 (8-demethyl epothilone A 3-α-D-arabinofuranoside)

3D SDF for NP0008564 (8-demethyl epothilone A 3-α-D-arabinofuranoside)

3D-SDF for NP0008564 (8-demethyl epothilone A 3-α-D-arabinofuranoside)

PDB for NP0008564 (8-demethyl epothilone A 3-α-D-arabinofuranoside)

3D PDB for NP0008564 (8-demethyl epothilone A 3-α-D-arabinofuranoside)

SMILES for NP0008564 (8-demethyl epothilone A 3-α-D-arabinofuranoside)

INCHI for NP0008564 (8-demethyl epothilone A 3-α-D-arabinofuranoside)

Structure for NP0008564 (8-demethyl epothilone A 3-α-D-arabinofuranoside)

3D Structure for NP0008564 (8-demethyl epothilone A 3-α-D-arabinofuranoside)