Np mrd loader

Showing NP-Card for 6-O-triacetyl(A,B,C)-α-cyclodextrin (NP0014819)

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Record Information
Version1.0
Created at2021-01-05 23:52:59 UTC
Updated at2021-07-15 17:18:17 UTC
NP-MRD IDNP0014819
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-O-triacetyl(A,B,C)-α-cyclodextrin
Provided ByNPAtlasNPAtlas Logo
Description 6-O-triacetyl(A,B,C)-α-cyclodextrin is found in Anabaena sp. XSPORK2A. It was first documented in 2015 (PMID: 26474830). Based on a literature review very few articles have been published on 6-O-triacetyl(A,B,C)-alpha-cyclodextrin.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0014819 (6-O-triacetyl(A,B,C)-α-cyclodextrin)


  Mrv1652307042107083D          

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 49116  1  1  0  0  0
 51117  1  1  0  0  0
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 72138  1  1  0  0  0
 73139  1  0  0  0  0
 74140  1  1  0  0  0
 75141  1  0  0  0  0
M  END
Download

3D MOL for NP0014819 (6-O-triacetyl(A,B,C)-α-cyclodextrin)

     RDKit          3D

141147  0  0  0  0  0  0  0  0999 V2000
    6.7001   -5.5718    3.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240   -4.8458    3.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -4.9473    4.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -4.0362    2.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383   -3.2971    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -2.5479    1.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7129   -1.7566    0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -1.0777   -0.2355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    0.2636   -0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    1.0051   -0.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1704    2.3782   -0.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9557    2.0573   -2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    3.2394   -2.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    3.0626   -3.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    4.2132   -4.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    1.9108   -4.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    3.0595   -1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    3.4925    0.1032 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0028    3.3633    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    4.4484    0.5805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7757    3.9369    1.4157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4178    5.0040    2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    5.6129    3.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    6.6384    3.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    7.3231    4.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    7.0144    4.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    3.2545    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    4.1310   -0.1856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2074    3.5252   -1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    2.3425   -0.6851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5641    1.8268   -1.8696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7321    1.7926   -3.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    1.2648   -4.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    0.5412   -1.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461    0.4853   -0.5947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9741   -0.7928   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -1.5178   -0.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0671   -2.8794   -0.8003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7593   -2.8353   -2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -2.1351   -3.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016   -3.4776   -0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933   -4.0898    0.3453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3400   -4.6681    0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -4.5583   -0.6632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5285   -5.7090   -0.6536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9191   -6.5898   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -7.0703   -1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -5.2866   -0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -4.5330    0.1212 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1786   -3.6152   -0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -3.6100    0.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3651   -3.2301   -1.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6907   -3.4722   -0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2015   -3.7151    0.7531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5419   -4.5085    1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -3.3091   -0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1076   -3.2028   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -3.2021    1.4825 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0486   -0.9817    1.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308    1.5940    0.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0828    2.4112    0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    2.4357    0.4605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0465    2.2472    1.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306    5.1111   -0.9546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4442    4.6837   -2.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1416    6.7425    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    2.7903    1.3536 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9376    3.4376    1.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    1.3274    1.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8718    0.6924    1.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0014819 (6-O-triacetyl(A,B,C)-α-cyclodextrin)


  Mrv1652307042107083D          

141147  0  0  0  0            999 V2000
    6.7001   -5.5718    3.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240   -4.8458    3.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -4.9473    4.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -4.0362    2.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383   -3.2971    2.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0014819

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]2([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])O[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])O[H])O[C@@]1([H])[C@]([H])(O[H])[C@@]2([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O33/c1-10(46)61-7-16-34-23(53)29(59)41(68-16)75-36-18(9-63-12(3)48)69-42(30(60)24(36)54)74-35-17(8-62-11(2)47)67-40(28(58)22(35)52)72-33-15(6-45)65-38(26(56)20(33)50)70-31-13(4-43)64-37(25(55)19(31)49)71-32-14(5-44)66-39(73-34)27(57)21(32)51/h13-45,49-60H,4-9H2,1-3H3/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42+/m1/s1

> <INCHI_KEY>
WHFOCKDBMPPPNF-YFUQKLGGSA-N

> <FORMULA>
C42H66O33

> <MOLECULAR_WEIGHT>
1098.957

> <EXACT_MASS>
1098.348634585

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
102.41952072162003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,3R,5R,6S,8S,10R,11S,13S,15R,16S,18S,20R,21S,23R,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-25,30-bis[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-9.301637643

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.939017334831206

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.55961834573038

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685506856543663

> <JCHEM_POLAR_SURFACE_AREA>
493.1100000000001

> <JCHEM_REFRACTIVITY>
221.93430000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3R,5R,6S,8S,10R,11S,13S,15R,16S,18S,20R,21S,23R,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-25,30-bis[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0014819 (6-O-triacetyl(A,B,C)-α-cyclodextrin)

     RDKit          3D

141147  0  0  0  0  0  0  0  0999 V2000
    6.7001   -5.5718    3.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240   -4.8458    3.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -4.9473    4.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -4.0362    2.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383   -3.2971    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -2.5479    1.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7129   -1.7566    0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -1.0777   -0.2355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    0.2636   -0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    1.0051   -0.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1704    2.3782   -0.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9557    2.0573   -2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    3.2394   -2.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    3.0626   -3.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    4.2132   -4.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    1.9108   -4.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    3.0595   -1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    3.4925    0.1032 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0028    3.3633    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    4.4484    0.5805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7757    3.9369    1.4157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4178    5.0040    2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    5.6129    3.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    6.6384    3.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    7.3231    4.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    7.0144    4.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    3.2545    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    4.1310   -0.1856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2074    3.5252   -1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    2.3425   -0.6851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5641    1.8268   -1.8696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7321    1.7926   -3.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    1.2648   -4.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    0.5412   -1.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461    0.4853   -0.5947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9741   -0.7928   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -1.5178   -0.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0671   -2.8794   -0.8003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7593   -2.8353   -2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -2.1351   -3.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016   -3.4776   -0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933   -4.0898    0.3453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3400   -4.6681    0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -4.5583   -0.6632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5285   -5.7090   -0.6536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9191   -6.5898   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -7.0703   -1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -5.2866   -0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -4.5330    0.1212 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1786   -3.6152   -0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -3.6100    0.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3651   -3.2301   -1.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6907   -3.4722   -0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -1.7207   -1.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7352   -1.5974   -1.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -3.7151    0.7531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5419   -4.5085    1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -3.3091   -0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1076   -3.2028   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -3.2021    1.4825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1117   -3.6697    2.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -1.7659    1.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0486   -0.9817    1.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308    1.5940    0.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0828    2.4112    0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    2.4357    0.4605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0465    2.2472    1.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306    5.1111   -0.9546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4442    4.6837   -2.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    5.4254   -0.4203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1416    6.7425    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    2.7903    1.3536 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9376    3.4376    1.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    1.3274    1.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8718    0.6924    1.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -5.3919    3.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898   -5.2633    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530   -6.6537    2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -3.9218    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -2.5265    3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -1.9060    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523   -1.3448   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.6835   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    2.8780   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066    1.5497   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075    1.3628   -2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    4.4210   -4.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    5.1008   -4.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5122    3.8997   -5.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    4.5749    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    5.0238    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    3.1853    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    5.8316    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960    4.5046    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    7.1888    4.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    7.0440    5.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    8.4212    4.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    4.7075    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995    1.5539   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943    2.5299   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    1.1707   -2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897    2.8401   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898    1.7621   -4.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9220    0.5610   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754   -1.0191   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7241   -3.4292   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372   -3.8923   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7984   -2.4941   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -1.8661   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130   -4.9645    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -4.4963   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -6.3526    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -7.4729   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -6.0027   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -7.9017   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -5.1865    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -4.6147    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713   -3.7509   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560   -4.3628   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -1.4365   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -1.5397   -2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -2.8555    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -5.1104    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -2.4138   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -3.3115   -2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -3.2231    2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815   -4.2940    2.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716   -1.3547    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -0.6850    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0837    1.1066    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8585    1.8187    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    3.5242    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571    2.5656    2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    6.0764   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    3.7644   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    5.4425   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    6.9555    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    2.8904    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    4.3955    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    0.9399    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.5019    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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 34 35  1  0
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 36 37  1  0
 37 38  1  0
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 39 40  1  0
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 75141  1  0
M  END
Download

PDB for NP0014819 (6-O-triacetyl(A,B,C)-α-cyclodextrin)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.700  -5.572   3.089  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.424  -4.846   3.299  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.774  -4.947   4.349  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.949  -4.036   2.298  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.738  -3.297   2.398  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.614  -2.548   1.060  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.713  -1.757   0.967  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.876  -1.078  -0.236  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.870   0.264  -0.166  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.757   1.005  -0.197  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.170   2.378  -0.773  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.956   2.057  -2.026  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.324   3.239  -2.724  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.051   3.063  -3.895  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.505   4.213  -4.730  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.363   1.911  -4.308  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.011   3.059  -1.038  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.398   3.493   0.103  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.003   3.363   0.002  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.350   4.448   0.581  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.776   3.937   1.416  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.418   5.004   2.265  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.386   5.613   3.057  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.721   6.638   3.934  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.265   7.323   4.787  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.926   7.014   4.017  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.655   3.255   0.597  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.351   4.131  -0.186  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.207   3.525  -1.089  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.768   2.342  -0.685  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.564   1.827  -1.870  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.732   1.793  -3.127  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.523   1.265  -4.136  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.961   0.541  -1.555  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.946   0.485  -0.595  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.974  -0.793  -0.040  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.826  -1.518  -0.183  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.067  -2.879  -0.800  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.759  -2.835  -2.126  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.087  -2.135  -3.098  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.802  -3.478  -0.881  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.593  -4.090   0.345  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.340  -4.668   0.457  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.548  -4.558  -0.663  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.529  -5.709  -0.654  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.919  -6.590  -1.850  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.219  -7.070  -1.700  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.752  -5.287  -0.887  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.327  -4.533   0.121  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.179  -3.615  -0.481  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.467  -3.610   0.002  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.365  -3.230  -1.188  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.691  -3.472  -0.920  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.095  -1.721  -1.358  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.735  -1.597  -1.259  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.202  -3.715   0.753  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.542  -4.508   1.656  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.677  -3.309  -0.441  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.108  -3.203  -1.595  0.00  0.00           O+0
HETATM   60  C   UNK     0      -3.955  -3.202   1.482  0.00  0.00           C+0
HETATM   61  O   UNK     0      -5.112  -3.670   2.152  0.00  0.00           O+0
HETATM   62  C   UNK     0      -4.183  -1.766   1.165  0.00  0.00           C+0
HETATM   63  O   UNK     0      -3.049  -0.982   1.263  0.00  0.00           O+0
HETATM   64  C   UNK     0      -5.931   1.594   0.397  0.00  0.00           C+0
HETATM   65  O   UNK     0      -7.083   2.411   0.272  0.00  0.00           O+0
HETATM   66  C   UNK     0      -4.712   2.436   0.461  0.00  0.00           C+0
HETATM   67  O   UNK     0      -4.046   2.247   1.699  0.00  0.00           O+0
HETATM   68  C   UNK     0      -1.531   5.111  -0.955  0.00  0.00           C+0
HETATM   69  O   UNK     0      -1.444   4.684  -2.300  0.00  0.00           O+0
HETATM   70  C   UNK     0      -0.194   5.425  -0.420  0.00  0.00           C+0
HETATM   71  O   UNK     0      -0.142   6.742   0.095  0.00  0.00           O+0
HETATM   72  C   UNK     0       2.868   2.790   1.354  0.00  0.00           C+0
HETATM   73  O   UNK     0       3.938   3.438   1.973  0.00  0.00           O+0
HETATM   74  C   UNK     0       3.132   1.327   1.137  0.00  0.00           C+0
HETATM   75  O   UNK     0       1.872   0.692   1.244  0.00  0.00           O+0
HETATM   76  H   UNK     0       7.419  -5.392   3.925  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.190  -5.263   2.167  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.453  -6.654   2.994  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.874  -3.922   2.605  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.804  -2.527   3.180  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.720  -1.906   1.057  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.952  -1.345  -0.512  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.937   0.684  -0.865  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.867   2.878  -0.088  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.907   1.550  -1.764  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.407   1.363  -2.696  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.563   4.421  -4.449  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.889   5.101  -4.563  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.512   3.900  -5.802  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.603   4.575   0.234  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.107   5.024   1.190  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.362   3.185   2.135  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.868   5.832   1.709  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.096   4.505   2.986  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.310   7.189   4.436  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.176   7.044   5.859  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.070   8.421   4.738  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.036   4.707   0.505  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.999   1.554  -0.473  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.394   2.530  -2.028  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.826   1.171  -2.966  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.490   2.840  -3.423  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.390   1.762  -4.144  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.922   0.561  -1.166  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.075  -1.019  -0.865  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.724  -3.429  -0.086  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.837  -3.892  -2.476  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.798  -2.494  -1.970  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.196  -1.866  -2.767  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.313  -4.965   0.354  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.099  -4.496  -1.600  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.651  -6.353   0.230  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.247  -7.473  -1.841  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.793  -6.003  -2.786  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.184  -7.902  -1.143  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.830  -5.186   0.855  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.740  -4.615   0.368  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.971  -3.751  -2.077  0.00  0.00           H+0
HETATM  119  H   UNK     0       5.756  -4.363  -0.482  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.527  -1.437  -2.325  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.377  -1.540  -2.199  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.544  -2.856   1.319  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.103  -5.110   2.145  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.260  -2.414  -0.253  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.439  -3.312  -2.405  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.165  -3.223   2.293  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.882  -4.294   2.859  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.872  -1.355   1.964  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.797  -0.685   0.356  0.00  0.00           H+0
HETATM  130  H   UNK     0      -6.084   1.107   1.409  0.00  0.00           H+0
HETATM  131  H   UNK     0      -7.859   1.819   0.493  0.00  0.00           H+0
HETATM  132  H   UNK     0      -5.023   3.524   0.515  0.00  0.00           H+0
HETATM  133  H   UNK     0      -4.657   2.566   2.425  0.00  0.00           H+0
HETATM  134  H   UNK     0      -2.114   6.076  -1.022  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.123   3.764  -2.373  0.00  0.00           H+0
HETATM  136  H   UNK     0       0.540   5.442  -1.274  0.00  0.00           H+0
HETATM  137  H   UNK     0       0.753   6.955   0.428  0.00  0.00           H+0
HETATM  138  H   UNK     0       2.015   2.890   2.091  0.00  0.00           H+0
HETATM  139  H   UNK     0       3.934   4.396   1.794  0.00  0.00           H+0
HETATM  140  H   UNK     0       3.736   0.940   1.983  0.00  0.00           H+0
HETATM  141  H   UNK     0       1.646   0.502   2.172  0.00  0.00           H+0
CONECT    1    2   76   77   78                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   79   80                                             
CONECT    6    5    7   51   81                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   54   82                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   74   83                                             
CONECT   11   10   12   17   84                                             
CONECT   12   11   13   85   86                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   87   88   89                                             
CONECT   16   14                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   72   90                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   70   91                                             
CONECT   21   20   22   27   92                                             
CONECT   22   21   23   93   94                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   95   96   97                                             
CONECT   26   24                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29   68   98                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   66   99                                             
CONECT   31   30   32   34  100                                             
CONECT   32   31   33  101  102                                             
CONECT   33   32  103                                                       
CONECT   34   31   35                                                       
CONECT   35   34   36   64  104                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   62  105                                             
CONECT   38   37   39   41  106                                             
CONECT   39   38   40  107  108                                             
CONECT   40   39  109                                                       
CONECT   41   38   42                                                       
CONECT   42   41   43   60  110                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   58  111                                             
CONECT   45   44   46   48  112                                             
CONECT   46   45   47  113  114                                             
CONECT   47   46  115                                                       
CONECT   48   45   49                                                       
CONECT   49   48   50   56  116                                             
CONECT   50   49   51                                                       
CONECT   51   50   52    6  117                                             
CONECT   52   51   53   54  118                                             
CONECT   53   52  119                                                       
CONECT   54   52   55    8  120                                             
CONECT   55   54  121                                                       
CONECT   56   49   57   58  122                                             
CONECT   57   56  123                                                       
CONECT   58   56   59   44  124                                             
CONECT   59   58  125                                                       
CONECT   60   42   61   62  126                                             
CONECT   61   60  127                                                       
CONECT   62   60   63   37  128                                             
CONECT   63   62  129                                                       
CONECT   64   35   65   66  130                                             
CONECT   65   64  131                                                       
CONECT   66   64   67   30  132                                             
CONECT   67   66  133                                                       
CONECT   68   28   69   70  134                                             
CONECT   69   68  135                                                       
CONECT   70   68   71   20  136                                             
CONECT   71   70  137                                                       
CONECT   72   18   73   74  138                                             
CONECT   73   72  139                                                       
CONECT   74   72   75   10  140                                             
CONECT   75   74  141                                                       
CONECT   76    1                                                            
CONECT   77    1                                                            
CONECT   78    1                                                            
CONECT   79    5                                                            
CONECT   80    5                                                            
CONECT   81    6                                                            
CONECT   82    8                                                            
CONECT   83   10                                                            
CONECT   84   11                                                            
CONECT   85   12                                                            
CONECT   86   12                                                            
CONECT   87   15                                                            
CONECT   88   15                                                            
CONECT   89   15                                                            
CONECT   90   18                                                            
CONECT   91   20                                                            
CONECT   92   21                                                            
CONECT   93   22                                                            
CONECT   94   22                                                            
CONECT   95   25                                                            
CONECT   96   25                                                            
CONECT   97   25                                                            
CONECT   98   28                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   35                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   39                                                            
CONECT  109   40                                                            
CONECT  110   42                                                            
CONECT  111   44                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   47                                                            
CONECT  116   49                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
CONECT  122   56                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   59                                                            
CONECT  126   60                                                            
CONECT  127   61                                                            
CONECT  128   62                                                            
CONECT  129   63                                                            
CONECT  130   64                                                            
CONECT  131   65                                                            
CONECT  132   66                                                            
CONECT  133   67                                                            
CONECT  134   68                                                            
CONECT  135   69                                                            
CONECT  136   70                                                            
CONECT  137   71                                                            
CONECT  138   72                                                            
CONECT  139   73                                                            
CONECT  140   74                                                            
CONECT  141   75                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  294    0
END
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3D PDB for NP0014819 (6-O-triacetyl(A,B,C)-α-cyclodextrin)

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SMILES for NP0014819 (6-O-triacetyl(A,B,C)-α-cyclodextrin)
[H]OC([H])([H])[C@@]1([H])O[C@@]2([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])O[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C([H])([H])OC(=O)C([H])([H])[H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]3([H])C([H])([H])O[H])O[C@@]1([H])[C@]([H])(O[H])[C@@]2([H])O[H]
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INCHI for NP0014819 (6-O-triacetyl(A,B,C)-α-cyclodextrin)
InChI=1S/C42H66O33/c1-10(46)61-7-16-34-23(53)29(59)41(68-16)75-36-18(9-63-12(3)48)69-42(30(60)24(36)54)74-35-17(8-62-11(2)47)67-40(28(58)22(35)52)72-33-15(6-45)65-38(26(56)20(33)50)70-31-13(4-43)64-37(25(55)19(31)49)71-32-14(5-44)66-39(73-34)27(57)21(32)51/h13-45,49-60H,4-9H2,1-3H3/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
6-O-Triacetyl(a,b,C)-a-cyclodextrinGenerator
6-O-Triacetyl(a,b,C)-α-cyclodextrinGenerator
[(1S,5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-25,30-Bis[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2,.2,.2,.2,.2,]dotetracontan-5-yl]methyl acetic acidGenerator
Chemical FormulaC42H66O33
Average Mass1098.9570 Da
Monoisotopic Mass1098.34863 Da
IUPAC Name[(1S,3R,5R,6S,8S,10R,11S,13S,15R,16S,18S,20R,21S,23R,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-25,30-bis[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate
Traditional Name[(1S,3R,5R,6S,8S,10R,11S,13S,15R,16S,18S,20R,21S,23R,25R,26S,28S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-25,30-bis[(acetyloxy)methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-5-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC[C@H]1OC2O[C@@H]3[C@@H](CO)OC(O[C@@H]4[C@@H](CO)OC(O[C@@H]5[C@@H](CO)OC(O[C@@H]6[C@@H](COC(C)=O)OC(O[C@@H]7[C@@H](COC(C)=O)OC(O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
InChI Identifier
InChI=1S/C42H66O33/c1-10(46)61-7-16-34-23(53)29(59)41(68-16)75-36-18(9-63-12(3)48)69-42(30(60)24(36)54)74-35-17(8-62-11(2)47)67-40(28(58)22(35)52)72-33-15(6-45)65-38(26(56)20(33)50)70-31-13(4-43)64-37(25(55)19(31)49)71-32-14(5-44)66-39(73-34)27(57)21(32)51/h13-45,49-60H,4-9H2,1-3H3/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37?,38?,39?,40?,41?,42?/m1/s1
InChI KeyWHFOCKDBMPPPNF-YFUQKLGGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anabaena sp. XSPORK2ANPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.6ALOGPS
logP-9.3ChemAxon
logS-0.65ALOGPS
pKa (Strongest Acidic)11.56ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count30ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area493.11 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity221.93 m³·mol⁻¹ChemAxon
Polarizability102.42 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA027388  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146683722  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Shishido TK, Jokela J, Kolehmainen CT, Fewer DP, Wahlsten M, Wang H, Rouhiainen L, Rizzi E, De Bellis G, Permi P, Sivonen K: Antifungal activity improved by coproduction of cyclodextrins and anabaenolysins in Cyanobacteria. Proc Natl Acad Sci U S A. 2015 Nov 3;112(44):13669-74. doi: 10.1073/pnas.1510432112. Epub 2015 Oct 16. [PubMed:26474830  ]