NP-MRD: Showing NP-Card for CE-108 (NP0005329)

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Record Information

Version

2.0

Created at

2020-12-09 02:35:54 UTC

Updated at

2021-07-15 16:51:42 UTC

NP-MRD ID

NP0005329

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CE-108

Provided By

NPAtlas

Description

CE-108 is found in Streptomyces. CE-108 was first documented in 2004 (PMID: 15152805).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118013D          

109111  0  0  0  0            999 V2000
    8.2865   -1.9111   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519   -1.8240    0.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9888   -1.0183   -0.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4123   -1.5766   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   -1.4402   -2.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -2.2465   -1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

109111  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012118013D          

109111  0  0  0  0            999 V2000
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    5.3574    4.6832    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    3.3677    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552    1.0090    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8324    0.4309   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429    1.1778   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
  3 58  1  1  0  0  0
  7 59  1  1  0  0  0
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 52109  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005329

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])[C@@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(N([H])[H])[C@]1([H])O[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H57NO14/c1-4-26-27(41)17-23(39)14-12-15-24(40)19-37(48)20-28(42)30(34(45)46)29(52-37)18-25(51-36-33(44)31(38)32(43)22(3)50-36)16-11-9-7-5-6-8-10-13-21(2)49-35(26)47/h5-11,16,21-22,24-33,36,40-44,48H,4,12-15,17-20,38H2,1-3H3,(H,45,46)/b6-5-,9-7-,10-8-,16-11-/t21-,22-,24-,25+,26+,27-,28+,29+,30-,31-,32-,33+,36-,37-/m1/s1

> <INCHI_KEY>
WENZSKRHIWIHNO-HLHSZALJSA-N

> <FORMULA>
C37H57NO14

> <MOLECULAR_WEIGHT>
739.856

> <EXACT_MASS>
739.377905519

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.79622440767311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,9R,10S,13R,15Z,17Z,19Z,21Z,23R,25S,26R,27S)-23-{[(2S,3S,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-13-methyl-7,11-dioxo-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

> <ALOGPS_LOGP>
-3.10

> <JCHEM_LOGP>
-1.0869485631629912

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.829816945212817

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6678240363022883

> <JCHEM_PKA_STRONGEST_BASIC>
9.113106372889336

> <JCHEM_POLAR_SURFACE_AREA>
255.75999999999996

> <JCHEM_REFRACTIVITY>
189.8464000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,9R,10S,13R,15Z,17Z,19Z,21Z,23R,25S,26R,27S)-23-{[(2S,3S,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-13-methyl-7,11-dioxo-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109111  0  0  0  0  0  0  0  0999 V2000
    8.2865   -1.9111   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519   -1.8240    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888   -1.0183   -0.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4123   -1.5766   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   -1.4402   -2.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -2.2465   -1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -2.9790   -0.4504 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5281   -4.4283   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -2.4650   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   -3.3165    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -4.3439    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567   -4.2133    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -3.4542    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -2.3677    1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -1.2588    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -0.5350    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -0.3363   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -0.1437    0.1645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8805   -0.1837   -0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5378   -1.8603    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9047   -2.9681   -0.4228 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.8640   -4.3241   -2.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062   -2.2552   -1.5474 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5084    2.3344    0.0929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1281    2.5595    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    3.4797   -0.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0727    3.0893   -1.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    3.5658   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.4318    0.8867 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2839    4.6582    1.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    2.7993    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    3.6088    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    3.6622    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652    2.6896   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417    3.0012   -0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793    1.3034   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837    0.3955   -0.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5044    0.7558    0.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    4.8373   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    4.6672   -0.5296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4909    5.8422   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    3.6018    0.4957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6723    3.5014    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067    2.4802    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    4.6180    0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3487   -2.9658   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1653   -1.2294   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602   -1.6633   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355   -2.8120    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5258   -1.2621    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -0.9426    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -2.9751    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -4.7539   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -4.5682   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -5.1122   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -1.4125    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -2.3886   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -3.0670    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -5.3288    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -4.8305   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -3.6599    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -2.4076    2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -0.9152    2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -0.1330   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -0.3037   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025   -0.9482    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -1.7416    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9013   -1.2453    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4652   -2.2464    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7069   -2.5445    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496   -0.8526    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2346   -3.7509    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4919   -5.0902   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4650   -3.8192   -2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162   -1.8068   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247   -3.4091   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    1.2452    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    1.0020    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    2.1588   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    3.8408   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    2.7590   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    4.5513   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983    2.7752    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    5.3910    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    2.7759    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    1.7520    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    4.6558   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979    3.1187   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3574    4.6832    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    3.3677    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552    1.0090    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    1.1828   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324    0.4309   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429    1.1778   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    5.0915    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    5.6142   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    4.2340   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853    6.2211   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    3.9879    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524    5.3012    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  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
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 18 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 33 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 44  3  1  0
 28 20  1  0
 49 31  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  1
  7 59  1  1
  8 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 11 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  1
 20 74  1  1
 22 75  1  1
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  1
 25 80  1  0
 26 81  1  1
 27 82  1  0
 27 83  1  0
 28 84  1  6
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  6
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  1
 37 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 43100  1  0
 43101  1  0
 44102  1  6
 45103  1  0
 46104  1  0
 46105  1  0
 47106  1  6
 48107  1  0
 49108  1  1
 52109  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       8.287  -1.911  -0.627  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.152  -1.824   0.361  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.989  -1.018  -0.174  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.412  -1.577  -1.406  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.061  -1.440  -2.489  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.207  -2.247  -1.484  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.631  -2.979  -0.450  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.528  -4.428  -0.880  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.273  -2.465  -0.019  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.832  -3.317   1.113  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.020  -4.344   0.967  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.257  -4.213   0.322  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.270  -3.454   0.713  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.168  -2.368   1.666  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.469  -1.259   1.509  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.437  -0.535   0.245  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.515  -0.336  -0.496  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.860  -0.144   0.165  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.881  -0.184  -0.746  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.744  -1.203  -0.443  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.041  -0.724  -0.280  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.859  -1.668   0.307  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.538  -1.860   1.787  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.905  -2.968  -0.423  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.906  -2.990  -1.420  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.600  -3.414  -0.987  0.00  0.00           C+0
HETATM   27  N   UNK     0      -5.864  -4.324  -2.086  0.00  0.00           N+0
HETATM   28  C   UNK     0      -4.806  -2.255  -1.547  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.546  -2.642  -1.940  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.849   1.158   0.962  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.508   2.334   0.093  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.128   2.559   0.214  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.682   3.480  -0.730  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.073   3.089  -1.995  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.826   3.566  -0.580  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.215   3.432   0.887  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.284   4.658   1.519  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.598   2.799   0.928  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.517   3.609   0.030  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.926   3.662   0.588  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.765   2.690  -0.135  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.842   3.001  -0.585  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.279   1.303  -0.315  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.484   0.396  -0.431  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.504   0.756   0.421  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.300   4.837  -0.411  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.800   4.667  -0.530  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.491   5.842  -0.359  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.199   3.602   0.496  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.672   3.501   0.444  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.307   2.480   0.104  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.409   4.618   0.796  0.00  0.00           O+0
HETATM   53  H   UNK     0       8.349  -2.966  -0.968  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.165  -1.229  -1.490  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.260  -1.663  -0.157  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.835  -2.812   0.743  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.526  -1.262   1.256  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.242  -0.943   0.646  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.268  -2.975   0.480  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.467  -4.754  -1.370  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.724  -4.568  -1.649  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.389  -5.112  -0.012  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.465  -1.413   0.347  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.550  -2.389  -0.826  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.219  -3.067   2.107  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.374  -5.329   1.367  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.446  -4.830  -0.578  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.296  -3.660   0.318  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.717  -2.408   2.638  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.092  -0.915   2.385  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.497  -0.133  -0.118  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.492  -0.304  -1.563  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.002  -0.948   0.907  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.405  -1.742   0.465  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.901  -1.245   0.290  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.465  -2.246   2.264  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.707  -2.545   1.960  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.350  -0.853   2.220  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.235  -3.751   0.320  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.459  -2.164  -1.272  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.947  -3.928  -0.256  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.492  -5.090  -1.707  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.465  -3.819  -2.804  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.416  -1.807  -2.365  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.625  -3.409  -2.543  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.815   1.245   1.466  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.084   1.002   1.774  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.730   2.159  -0.978  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.884   3.841  -2.614  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.255   2.759  -1.205  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.222   4.551  -0.936  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.498   2.775   1.428  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.511   5.391   0.902  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.968   2.776   1.979  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.477   1.752   0.580  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.150   4.656  -0.079  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.498   3.119  -0.980  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.357   4.683   0.449  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.919   3.368   1.662  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.755   1.009   0.638  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.624   1.183  -1.189  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.832   0.431  -1.479  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.243   1.178  -0.114  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.103   5.091   0.664  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.935   5.614  -1.093  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.974   4.234  -1.557  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.685   6.221  -1.270  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.900   3.988   1.470  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.752   5.301   0.142  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   56   57                                             
CONECT    3    2    4   44   58                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   59                                             
CONECT    8    7   60   61   62                                             
CONECT    9    7   10   63   64                                             
CONECT   10    9   11   65                                                  
CONECT   11   10   12   66                                                  
CONECT   12   11   13   67                                                  
CONECT   13   12   14   68                                                  
CONECT   14   13   15   69                                                  
CONECT   15   14   16   70                                                  
CONECT   16   15   17   71                                                  
CONECT   17   16   18   72                                                  
CONECT   18   17   19   30   73                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   28   74                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24   75                                             
CONECT   23   22   76   77   78                                             
CONECT   24   22   25   26   79                                             
CONECT   25   24   80                                                       
CONECT   26   24   27   28   81                                             
CONECT   27   26   82   83                                                  
CONECT   28   26   29   20   84                                             
CONECT   29   28   85                                                       
CONECT   30   18   31   86   87                                             
CONECT   31   30   32   49   88                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35   46                                             
CONECT   34   33   89                                                       
CONECT   35   33   36   90   91                                             
CONECT   36   35   37   38   92                                             
CONECT   37   36   93                                                       
CONECT   38   36   39   94   95                                             
CONECT   39   38   40   96   97                                             
CONECT   40   39   41   98   99                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44  100  101                                             
CONECT   44   43   45    3  102                                             
CONECT   45   44  103                                                       
CONECT   46   33   47  104  105                                             
CONECT   47   46   48   49  106                                             
CONECT   48   47  107                                                       
CONECT   49   47   50   31  108                                             
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50  109                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   40                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   52                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  222    0
END

RDKit          3D

109111  0  0  0  0  0  0  0  0999 V2000
    8.2865   -1.9111   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519   -1.8240    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888   -1.0183   -0.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4123   -1.5766   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   -1.4402   -2.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -2.2465   -1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -2.9790   -0.4504 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5281   -4.4283   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -2.4650   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   -3.3165    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -4.3439    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567   -4.2133    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -3.4542    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -2.3677    1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₅₇NO₁₄

Average Mass

739.8560 Da

Monoisotopic Mass

739.37791 Da

IUPAC Name

(1R,3R,9R,10S,13R,15Z,17Z,19Z,21Z,23R,25S,26R,27S)-23-{[(2S,3S,4R,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-ethyl-1,3,9,27-tetrahydroxy-13-methyl-7,11-dioxo-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1C(O)CC(=O)CCCC(O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](OC3OC(C)C(O)C(N)C3O)\C=C/C=C\C=C/C=C\C[C@@H](C)OC1=O)O2)C(O)=O

InChI Identifier

InChI=1S/C37H57NO14/c1-4-26-27(41)17-23(39)14-12-15-24(40)19-37(48)20-28(42)30(34(45)46)29(52-37)18-25(51-36-33(44)31(38)32(43)22(3)50-36)16-11-9-7-5-6-8-10-13-21(2)49-35(26)47/h5-11,16,21-22,24-33,36,40-44,48H,4,12-15,17-20,38H2,1-3H3,(H,45,46)/b6-5-,9-7-,10-8-,16-11-/t21-,22?,24?,25+,26?,27?,28+,29+,30-,31?,32?,33?,36?,37-/m1/s1

InChI Key

WENZSKRHIWIHNO-HLHSZALJSA-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
Streptomyces	NPAtlas	15152805

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-3.1	ALOGPS
logP	-1.1	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	255.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	189.85 m³·mol⁻¹	ChemAxon
Polarizability	77.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Perez-Zuniga FJ, Seco EM, Cuesta T, Degenhardt F, Rohr J, Vallin C, Iznaga Y, Perez ME, Gonzalez L, Malpartida F: CE-108, a new macrolide tetraene antibiotic. J Antibiot (Tokyo). 2004 Mar;57(3):197-204. doi: 10.7164/antibiotics.57.197. [PubMed:15152805 ]

Showing NP-Card for CE-108 (NP0005329)

MOL for NP0005329 (CE-108)

3D MOL for NP0005329 (CE-108)

3D SDF for NP0005329 (CE-108)

3D-SDF for NP0005329 (CE-108)

PDB for NP0005329 (CE-108)

3D PDB for NP0005329 (CE-108)

SMILES for NP0005329 (CE-108)

INCHI for NP0005329 (CE-108)

Structure for NP0005329 (CE-108)

3D Structure for NP0005329 (CE-108)