NP-MRD: Showing NP-Card for (+)-Aplasmomycin (NP0062047)

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Record Information

Version

2.0

Created at

2022-04-28 06:43:40 UTC

Updated at

2022-04-28 06:43:40 UTC

NP-MRD ID

NP0062047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Aplasmomycin

Description

(+)-Aplasmomycin is found in Streptomyces griseus SS-20.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282208432D          

 55 62  0  0  1  0            999 V2000
    6.8076   -0.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921   -0.5464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2209   -1.0152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8809   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105    0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016    0.1358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4117    1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329    1.9857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7549    2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    3.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    3.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051    3.6093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1946    4.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    3.7996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7693    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    2.9098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3581    2.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    0.8320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7327    1.6142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2089    2.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777    3.3233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1325    3.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    2.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    1.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1009    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    4.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    4.6531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3753    4.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249    4.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4141    3.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0099    2.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484    1.9463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0798    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720    1.9690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8304    1.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    1.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381    0.3108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641   -0.2998    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5750    0.3538    0.0000 B   0  1  0  0  0  8  0  0  0  0  0  0
    4.8717   -0.6819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5256    1.2268    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7645    0.1482    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7353    2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984    5.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    4.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9016    2.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1737    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509    1.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812   -1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 43 45  1  0  0  0  0
 21 45  1  0  0  0  0
 43 46  1  0  0  0  0
 20 46  1  6  0  0  0
 37 47  1  6  0  0  0
 33 47  1  1  0  0  0
 29 48  1  6  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 16 51  1  6  0  0  0
 12 51  1  1  0  0  0
  8 52  1  6  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  3 55  1  6  0  0  0
M  CHG  5  42  -1  43   3  44  -1  45  -1  46  -1
M  END


  Mrv1652304282208432D          

 55 62  0  0  1  0            999 V2000
    6.8076   -0.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921   -0.5464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2209   -1.0152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8809   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105    0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016    0.1358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4117    1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329    1.9857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7549    2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    3.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    3.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051    3.6093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1946    4.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    3.7996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7693    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    2.9098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3581    2.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    0.8320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7327    1.6142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2089    2.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777    3.3233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1325    3.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    2.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    1.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1009    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    4.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    4.6531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3753    4.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249    4.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4141    3.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0099    2.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484    1.9463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0798    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720    1.9690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8304    1.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    1.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381    0.3108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641   -0.2998    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5750    0.3538    0.0000 B   0  1  0  0  0  8  0  0  0  0  0  0
    4.8717   -0.6819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5256    1.2268    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7645    0.1482    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7353    2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984    5.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    4.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9016    2.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1737    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509    1.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812   -1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 43 45  1  0  0  0  0
 21 45  1  0  0  0  0
 43 46  1  0  0  0  0
 20 46  1  6  0  0  0
 37 47  1  6  0  0  0
 33 47  1  1  0  0  0
 29 48  1  6  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 16 51  1  6  0  0  0
 12 51  1  1  0  0  0
  8 52  1  6  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  3 55  1  6  0  0  0
M  CHG  5  42  -1  43   3  44  -1  45  -1  46  -1
M  END
> <DATABASE_ID>
NP0062047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H]2C[C@@H]1OC(=O)[C@H]1[O-][BH4+3]34[O-][C@H](C(=O)O[C@@H]5C[C@H](O[C@@H]5C)\C=C/C[C@@H](O)C(C)(C)[C@@H]5CC[C@H](C)[C@]1(O5)[O-]3)[C@@]1(O[C@@H](CC[C@@H]1C)C(C)(C)[C@@H](O)C\C=C\2)[O-]4

> <INCHI_IDENTIFIER>
InChI=1S/C40H64BO14/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40/h9-12,21-34,42-43H,13-20H2,1-8H3,41H4/q-1/b11-9-,12-10+/t21-,22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33+,34+,39-,40-/m0/s1

> <INCHI_KEY>
AMZGWINBCSAVOK-KBZRDXHWSA-N

> <FORMULA>
C40H64BO14

> <MOLECULAR_WEIGHT>
779.75

> <EXACT_MASS>
779.43946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.03911425272193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,6R,8R,9Z,12S,14S,17S,18R,22S,25R,26R,28S,29Z,32R,34S,37S)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19lambda3,21lambda3,24,27,38lambda3,39,41lambda3,42-decaoxa-20lambda5-boraoctacyclo[18.17.1.1^{1,34}.1^{2,20}.1^{5,8}.1^{14,18}.1^{25,28}.0^{18,22}]tritetraconta-9,29-diene-20,20,20-triium-19,21,38,41-tetraide

> <ALOGPS_LOGP>
5.21

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_POLAR_SURFACE_AREA>
166.9

> <JCHEM_REFRACTIVITY>
193.88480000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6R,8R,9Z,12S,14S,17S,18R,22S,25R,26R,28S,29Z,32R,34S,37S)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19lambda3,21lambda3,24,27,38lambda3,39,41lambda3,42-decaoxa-20lambda5-boraoctacyclo[18.17.1.1^{1,34}.1^{2,20}.1^{5,8}.1^{14,18}.1^{25,28}.0^{18,22}]tritetraconta-9,29-diene-20,20,20-triium-19,21,38,41-tetraide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0      12.708  -1.278   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.625  -1.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.612  -1.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.978  -0.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.153   0.964   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.443   0.254   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.835   1.971   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.315   3.707   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.609   5.161   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.139   6.636   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.652   6.297   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.156   6.737   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.830   7.867   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.589   7.093   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.169   7.689   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.956   5.432   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.269   3.993   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.222   2.586   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.686   2.482   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.233   1.553   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.968   3.013   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.857   4.415   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.612   6.203   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.847   6.186   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.768   5.099   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.300   3.666   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.922   2.978   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.872   7.729   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.268   8.686   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.901   8.932   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.486   8.504   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.837   7.573   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.706   6.175   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.818   5.050   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.144   3.633   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.949   2.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.508   3.675   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.750   2.794   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.151   1.986   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.196   3.194   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.964   0.580   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.333  -0.560   0.000  0.00  0.00           O-1
HETATM   43  B   UNK     0       8.540   0.660   0.000  0.00  0.00           B+3
HETATM   44  O   UNK     0       9.094  -1.273   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0       8.448   2.290   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0       7.027   0.277   0.000  0.00  0.00           O-1
HETATM   47  C   UNK     0      14.439   5.285   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.704  10.119   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.473   8.372   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.357   9.180   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.632   5.368   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.750   4.266   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      15.258   1.381   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.215   2.655   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.471  -3.173   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   41   44                                             
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   52                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   51                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   51                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   46                                                  
CONECT   21   20   22   26   45                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   23   29   49   50                                             
CONECT   29   28   30   48                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   47                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   47                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    2   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43    2                                                       
CONECT   45   43   21                                                       
CONECT   46   43   20                                                       
CONECT   47   37   33                                                       
CONECT   48   29                                                            
CONECT   49   28                                                            
CONECT   50   28                                                            
CONECT   51   16   12                                                       
CONECT   52    8                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    3                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₄BO₁₄

Average Mass

779.7500 Da

Monoisotopic Mass

779.43946 Da

IUPAC Name

(1R,2S,5S,6R,8R,9Z,12S,14S,17S,18R,22S,25R,26R,28S,29Z,32R,34S,37S)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19lambda3,21lambda3,24,27,38lambda3,39,41lambda3,42-decaoxa-20lambda5-boraoctacyclo[18.17.1.1^{1,34}.1^{2,20}.1^{5,8}.1^{14,18}.1^{25,28}.0^{18,22}]tritetraconta-9,29-diene-20,20,20-triium-19,21,38,41-tetraide

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H]2C[C@@H]1OC(=O)[C@H]1[O-][BH4+3]34[O-][C@H](C(=O)O[C@@H]5C[C@H](O[C@@H]5C)\C=C/C[C@@H](O)C(C)(C)[C@@H]5CC[C@H](C)[C@]1(O5)[O-]3)[C@@]1(O[C@@H](CC[C@@H]1C)C(C)(C)[C@@H](O)C\C=C\2)[O-]4

InChI Identifier

InChI=1S/C40H64BO14/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40/h9-12,21-34,42-43H,13-20H2,1-8H3,41H4/q-1/b11-9-,12-10+/t21-,22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33+,34+,39-,40-/m0/s1

InChI Key

AMZGWINBCSAVOK-KBZRDXHWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces griseus SS-20	Bacteria	KNApSAcK

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	5.21	ALOGPS
logS	-4.2	ALOGPS
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	166.9 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	193.88 m³·mol⁻¹	ChemAxon
Polarizability	84.04 Å³	ChemAxon
Number of Rings	8	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

Not Available

Showing NP-Card for (+)-Aplasmomycin (NP0062047)

MOL for NP0062047 ((+)-Aplasmomycin)

3D MOL for NP0062047 ((+)-Aplasmomycin)

3D SDF for NP0062047 ((+)-Aplasmomycin)

3D-SDF for NP0062047 ((+)-Aplasmomycin)

PDB for NP0062047 ((+)-Aplasmomycin)

3D PDB for NP0062047 ((+)-Aplasmomycin)

SMILES for NP0062047 ((+)-Aplasmomycin)

INCHI for NP0062047 ((+)-Aplasmomycin)

Structure for NP0062047 ((+)-Aplasmomycin)

3D Structure for NP0062047 ((+)-Aplasmomycin)