NP-MRD: Showing NP-Card for Dutomycin (NP0005143)

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Record Information

Version

2.0

Created at

2020-12-09 02:28:43 UTC

Updated at

2021-07-15 16:51:10 UTC

NP-MRD ID

NP0005143

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dutomycin

Provided By

NPAtlas

Description

Dutomycin is found in Streptomyces sp. Dutomycin was first documented in 1992 (PMID: 1490891). Based on a literature review very few articles have been published on Dutomycin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118013D          

115120  0  0  0  0            999 V2000
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M  END

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012118013D          

115120  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0005143

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@]3(O[H])C(O[H])=C(C(=O)C([H])([H])[H])C(=O)[C@@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(\[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C5([H])[H])C([H])([H])C4([H])[H])[C@]3(O[H])C([H])([H])C2=C(C2=C1C(=O)C([H])=C(OC([H])([H])[H])C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H54O17/c1-10-11-18(2)14-19(3)41(52)61-39-23(7)58-29(17-42(39,8)53)59-26-12-13-28(57-22(26)6)60-40-36(49)31(21(5)45)37(50)44(55)38(51)32-24(16-43(40,44)54)20(4)30-33(35(32)48)25(46)15-27(56-9)34(30)47/h14-15,18,22-23,26,28-29,39-40,48,50,53-55H,10-13,16-17H2,1-9H3/b19-14-/t18-,22-,23+,26-,28-,29+,39+,40-,42-,43-,44-/m1/s1

> <INCHI_KEY>
ZYPYHMZLLIDAAL-GUTUYZQOSA-N

> <FORMULA>
C44H54O17

> <MOLECULAR_WEIGHT>
854.899

> <EXACT_MASS>
854.336100279

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
89.61419949209471

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,6S)-6-{[(2R,3R,6R)-6-{[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl (2Z,4R)-2,4-dimethylhept-2-enoate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
5.092514955666664

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.772117251718592

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.24697319334885748

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3302889071912736

> <JCHEM_POLAR_SURFACE_AREA>
258.94999999999993

> <JCHEM_REFRACTIVITY>
216.66970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,6S)-6-{[(2R,3R,6R)-6-{[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl (2Z,4R)-2,4-dimethylhept-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
   10.2740    2.5965   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692    1.5368   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440    0.8006   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239    0.0343    0.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7146   -0.6404    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9373    1.0030    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6220    0.9984    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9269    2.1241    1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8625   -0.0125    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696   -0.9885   -0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    0.1001    0.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126   -0.8504   -0.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7744   -1.5849    1.0346 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6206   -3.0377    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -0.9361    1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -0.9714    0.1154 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0109    0.2268    0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    0.0117    0.2211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1691    0.6153   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    0.9710   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    0.2557    0.7931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4778   -1.0110    0.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -1.2106    0.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9493   -2.2137    1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -2.4728    2.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070   -2.9276    1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6600   -3.4324    3.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -3.2381    4.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497   -4.0363    3.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9388   -3.1021    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1429   -3.7781    0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437   -2.6194   -0.5073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9266   -3.7407   -1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078   -2.4199   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3235   -3.2724   -1.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -1.1331   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8594   -1.0418   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6320   -2.1611   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4637    0.1870   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6817    1.3160   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2963    1.2436   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5084    2.4948   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6817   -0.0176   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -0.1429   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447   -1.4540   -0.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6656   -1.7553   -1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3133    2.6430   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6335    3.6941   -0.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7888    2.7608   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3439    4.0021   -0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6093    5.2002   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5368    1.6557   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9099    0.3495   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6524   -0.6608   -1.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075    0.1524    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.5946    1.5450 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2949    2.0909    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -1.0849   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -0.2408   -1.0760 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4447   -0.1106   -2.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184    1.0455   -0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2179    2.2700   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4068    3.3915   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4132    3.1494   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7556    0.7964   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1263    1.9811   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6549    0.1301   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    1.5518    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3851   -0.7261   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5165    0.0521    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.9350    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1863   -1.5537    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4487    1.8294    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591    3.0188    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755    1.8360    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    2.3082    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -1.6178   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.5011    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -3.3305   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840   -3.6957    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -3.3498    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   -1.8302    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -1.0829    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -0.0516   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    1.5706   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547    0.6816   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    2.0893   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    0.8391    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740   -0.2337    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549   -3.7626    4.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308   -3.5855    5.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821   -2.1503    4.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1868   -4.7740    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -4.3148   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4112   -3.1142   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076    2.3120   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7504    3.1835   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5805    3.0379    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490    0.6655   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    0.1530   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -2.4467   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9942    5.3762   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0139    5.2393    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3146    6.0890   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6111    1.7845   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.1870    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    2.5914    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    2.4408    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    2.4859    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -0.6314   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -2.1162   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727   -0.9364   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303    0.8503   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -0.0508   -3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    1.4942   -1.4048 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  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 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  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  6
 40 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  2  0
 52 53  1  0
 53 54  2  0
 21 55  1  0
 55 56  1  0
 56 57  1  0
 16 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  1
 59 12  1  0
 56 18  1  0
 45 23  1  0
 45 32  1  0
 43 36  1  0
 53 39  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  6
  5 70  1  0
  5 71  1  0
  5 72  1  0
  6 73  1  0
  8 74  1  0
  8 75  1  0
  8 76  1  0
 12 77  1  6
 13 78  1  1
 14 79  1  0
 14 80  1  0
 14 81  1  0
 16 82  1  1
 18 83  1  1
 19 84  1  0
 19 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  1
 23 89  1  1
 28 90  1  0
 28 91  1  0
 28 92  1  0
 31 93  1  0
 33 94  1  0
 38 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 44 99  1  0
 44100  1  0
 46101  1  0
 51102  1  0
 51103  1  0
 51104  1  0
 52105  1  0
 56106  1  1
 57107  1  0
 57108  1  0
 57109  1  0
 58110  1  0
 58111  1  0
 60112  1  0
 60113  1  0
 60114  1  0
 61115  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      10.274   2.596  -1.163  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.269   1.537  -1.456  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.844   0.801  -0.308  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.824   0.034   0.541  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.715  -0.640   1.625  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.937   1.003   1.178  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.622   0.998   1.177  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.927   2.124   1.915  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.862  -0.013   0.524  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.270  -0.989  -0.104  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.453   0.100   0.595  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.613  -0.850  -0.019  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.774  -1.585   1.035  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.621  -3.038   0.719  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.562  -0.936   1.237  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.745  -0.971   0.115  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.011   0.227   0.124  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.660   0.012   0.221  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.169   0.615  -0.870  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.558   0.971  -0.421  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.026   0.256   0.793  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.478  -1.011   0.426  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.831  -1.211   0.694  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.949  -2.214   1.737  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.986  -2.473   2.485  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.207  -2.928   1.915  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.660  -3.432   3.180  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.836  -3.238   4.391  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.750  -4.036   3.263  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.939  -3.102   0.831  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.143  -3.778   0.968  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.544  -2.619  -0.507  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.927  -3.741  -1.129  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.808  -2.420  -1.260  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.324  -3.272  -1.992  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.475  -1.133  -1.117  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.859  -1.042  -1.115  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.632  -2.161  -1.227  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.464   0.187  -0.998  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.682   1.316  -0.885  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.296   1.244  -0.886  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.508   2.495  -0.804  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.682  -0.018  -1.005  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.233  -0.143  -0.999  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.645  -1.454  -0.552  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.666  -1.755  -1.550  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.313   2.643  -0.750  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.633   3.694  -0.641  0.00  0.00           O+0
HETATM   49  C   UNK     0     -10.789   2.761  -0.738  0.00  0.00           C+0
HETATM   50  O   UNK     0     -11.344   4.002  -0.611  0.00  0.00           O+0
HETATM   51  C   UNK     0     -10.609   5.200  -0.561  0.00  0.00           C+0
HETATM   52  C   UNK     0     -11.537   1.656  -0.850  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.910   0.350  -0.982  0.00  0.00           C+0
HETATM   54  O   UNK     0     -11.652  -0.661  -1.085  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.107   0.152   1.824  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.156   0.595   1.545  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.295   2.091   1.569  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.479  -1.085  -1.174  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.733  -0.241  -1.076  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.445  -0.111  -2.402  0.00  0.00           C+0
HETATM   61  O   UNK     0       4.318   1.046  -0.684  0.00  0.00           O+0
HETATM   62  H   UNK     0       9.218   2.270  -1.312  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.407   3.392  -1.968  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.413   3.149  -0.216  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.756   0.796  -2.143  0.00  0.00           H+0
HETATM   66  H   UNK     0      12.126   1.981  -2.023  0.00  0.00           H+0
HETATM   67  H   UNK     0      12.655   0.130  -0.614  0.00  0.00           H+0
HETATM   68  H   UNK     0      12.293   1.552   0.397  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.385  -0.726  -0.096  0.00  0.00           H+0
HETATM   70  H   UNK     0      12.517   0.052   1.940  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.116  -0.935   2.487  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.186  -1.554   1.210  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.449   1.829   1.733  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.959   3.019   1.268  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.875   1.836   2.129  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.511   2.308   2.823  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.243  -1.618  -0.512  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.347  -1.501   1.981  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.267  -3.330  -0.150  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.984  -3.696   1.562  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.566  -3.350   0.558  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.022  -1.830   0.184  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.443  -1.083   0.274  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.196  -0.052  -1.765  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.336   1.571  -1.169  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.255   0.682  -1.261  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.696   2.089  -0.349  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.893   0.839   1.225  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.174  -0.234   1.157  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.855  -3.763   4.327  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.331  -3.586   5.312  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.582  -2.150   4.542  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.187  -4.774   0.821  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.500  -4.315  -0.446  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.411  -3.114  -1.306  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.408   2.312  -0.983  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.750   3.184  -1.677  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.580   3.038   0.131  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.749   0.666  -0.365  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.892   0.153  -2.041  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.067  -2.447  -1.188  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.994   5.376  -1.469  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.014   5.239   0.388  0.00  0.00           H+0
HETATM  104  H   UNK     0     -11.315   6.089  -0.548  0.00  0.00           H+0
HETATM  105  H   UNK     0     -12.611   1.785  -0.837  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.840   0.187   2.319  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.686   2.591   1.767  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.970   2.441   2.391  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.772   2.486   0.626  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.842  -0.631  -1.984  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.674  -2.116  -1.495  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.173  -0.936  -2.564  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.030   0.850  -2.428  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.697  -0.051  -3.219  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.835   1.494  -1.405  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3   65   66                                             
CONECT    3    2    4   67   68                                             
CONECT    4    3    5    6   69                                             
CONECT    5    4   70   71   72                                             
CONECT    6    4    7   73                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   74   75   76                                             
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   59   77                                             
CONECT   13   12   14   15   78                                             
CONECT   14   13   79   80   81                                             
CONECT   15   13   16                                                       
CONECT   16   15   17   58   82                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   56   83                                             
CONECT   19   18   20   84   85                                             
CONECT   20   19   21   86   87                                             
CONECT   21   20   22   55   88                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   45   89                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   90   91   92                                             
CONECT   29   27                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30   93                                                       
CONECT   32   30   33   34   45                                             
CONECT   33   32   94                                                       
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   95                                                       
CONECT   39   37   40   53                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   96   97   98                                             
CONECT   43   41   44   36                                                  
CONECT   44   43   45   99  100                                             
CONECT   45   44   46   23   32                                             
CONECT   46   45  101                                                       
CONECT   47   40   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50  102  103  104                                             
CONECT   52   49   53  105                                                  
CONECT   53   52   54   39                                                  
CONECT   54   53                                                            
CONECT   55   21   56                                                       
CONECT   56   55   57   18  106                                             
CONECT   57   56  107  108  109                                             
CONECT   58   16   59  110  111                                             
CONECT   59   58   60   61   12                                             
CONECT   60   59  112  113  114                                             
CONECT   61   59  115                                                       
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    2                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    5                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    8                                                            
CONECT   75    8                                                            
CONECT   76    8                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   14                                                            
CONECT   81   14                                                            
CONECT   82   16                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   23                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   28                                                            
CONECT   93   31                                                            
CONECT   94   33                                                            
CONECT   95   38                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   46                                                            
CONECT  102   51                                                            
CONECT  103   51                                                            
CONECT  104   51                                                            
CONECT  105   52                                                            
CONECT  106   56                                                            
CONECT  107   57                                                            
CONECT  108   57                                                            
CONECT  109   57                                                            
CONECT  110   58                                                            
CONECT  111   58                                                            
CONECT  112   60                                                            
CONECT  113   60                                                            
CONECT  114   60                                                            
CONECT  115   61                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  240    0
END

RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-[(6-{[(1S,4as,12ar)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl (2Z,4R)-2,4-dimethylhept-2-enoic acid	Generator

Chemical Formula

C₄₄H₅₄O₁₇

Average Mass

854.8990 Da

Monoisotopic Mass

854.33610 Da

IUPAC Name

(2S,3S,4R,6S)-6-{[(2R,3R,6R)-6-{[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl (2Z,4R)-2,4-dimethylhept-2-enoate

Traditional Name

(2S,3S,4R,6S)-6-{[(2R,3R,6R)-6-{[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl (2Z,4R)-2,4-dimethylhept-2-enoate

CAS Registry Number

Not Available

SMILES

CCC[C@@H](C)\C=C(\C)C(=O)OC1C(C)OC(CC1(C)O)OC1CCC(O[C@@H]2C(=O)C(C(C)=O)=C(O)[C@@]3(O)C(=O)C4=C(O)C5=C(C(C)=C4C[C@@]23O)C(=O)C(OC)=CC5=O)OC1C

InChI Identifier

InChI=1S/C44H54O17/c1-10-11-18(2)14-19(3)41(52)61-39-23(7)58-29(17-42(39,8)53)59-26-12-13-28(57-22(26)6)60-40-36(49)31(21(5)45)37(50)44(55)38(51)32-24(16-43(40,44)54)20(4)30-33(35(32)48)25(46)15-27(56-9)34(30)47/h14-15,18,22-23,26,28-29,39-40,48,50,53-55H,10-13,16-17H2,1-9H3/b19-14-/t18-,22?,23?,26?,28?,29?,39?,40-,42?,43-,44-/m1/s1

InChI Key

ZYPYHMZLLIDAAL-GUTUYZQOSA-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 sp.	NPAtlas	1490891

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	2.45	ALOGPS
logP	5.09	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	0.25	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	258.95 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	216.67 m³·mol⁻¹	ChemAxon
Polarizability	89.61 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007234

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445671

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585126

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xuan LJ, Xu SH, Zhang HL, Xu YM, Chen MQ: Dutomycin, a new anthracycline antibiotic from Streptomyces. J Antibiot (Tokyo). 1992 Dec;45(12):1974-6. doi: 10.7164/antibiotics.45.1974. [PubMed:1490891 ]

Showing NP-Card for Dutomycin (NP0005143)

MOL for NP0005143 (Dutomycin)

3D MOL for NP0005143 (Dutomycin)

3D SDF for NP0005143 (Dutomycin)

3D-SDF for NP0005143 (Dutomycin)

PDB for NP0005143 (Dutomycin)

3D PDB for NP0005143 (Dutomycin)

SMILES for NP0005143 (Dutomycin)

INCHI for NP0005143 (Dutomycin)

Structure for NP0005143 (Dutomycin)

3D Structure for NP0005143 (Dutomycin)