Np mrd loader

Showing NP-Card for ritterazine H (NP0039204)

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Record Information
Version1.0
Created at2021-06-20 21:42:12 UTC
Updated at2021-06-30 00:12:24 UTC
NP-MRD IDNP0039204
Secondary Accession NumbersNone
Natural Product Identification
Common Nameritterazine H
Provided ByJEOL DatabaseJEOL Logo
Description ritterazine H is found in Ritterella tokioka. It was first documented in 1995 (Fukuzawa, S., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0039204 (ritterazine H)


  Mrv1652306202123423D          

141153  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0039204 (ritterazine H)

     RDKit          3D

141153  0  0  0  0  0  0  0  0999 V2000
    7.7310   -7.6899    3.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -6.5885    4.3751 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6486    0.0132    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2615    7.1264   -3.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1620   -8.1685    6.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9243   -7.4700    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0039204 (ritterazine H)


  Mrv1652306202123423D          

141153  0  0  0  0            999 V2000
    7.7310   -7.6899    3.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -6.5885    4.3751 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4889   -6.4520    3.7871 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6753   -5.9334    4.9854 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0039204

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C3=C(N=C4C(=N3)C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C4([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@]5(C(=O)C([H])([H])[C@]34[H])C([H])([H])[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]([H])(O[H])[C@]3(C(=C([H])[C@]4([H])O[C@@]5(OC([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]34O[H])[C@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C54H76N2O9/c1-26-45-40(63-52(26)14-12-46(3,4)65-52)19-32-30-11-10-28-16-35-37(23-48(28,6)31(30)20-41(58)50(32,45)8)56-36-17-29-18-39(57)44-33(49(29,7)24-38(36)55-35)21-42(59)51(9)34(44)22-43-54(51,61)27(2)53(64-43)15-13-47(5,60)25-62-53/h22,26-33,39-40,42-45,57,59-61H,10-21,23-25H2,1-9H3/t26-,27+,28-,29+,30+,31-,32+,33-,39-,40-,42+,43-,44+,45-,47+,48-,49-,50+,51+,52-,53+,54+/m0/s1

> <INCHI_KEY>
SJJDIRLPLCQYDC-UFBHUIQMSA-N

> <FORMULA>
C54H76N2O9

> <MOLECULAR_WEIGHT>
897.207

> <EXACT_MASS>
896.555082035

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
106.707864656869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5R,5'S,6'S,8'R,9'R,10'S,11'S,14'S,17'R,18'S,20'R,26'S,27'S,30'S,31'R,32'S,33'S,35'S,37'R,38'R,41'S)-5,8',10',18'-tetrahydroxy-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraen-29'-one

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.6498759313333355

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.068770844135347

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.896505127451224

> <JCHEM_PKA_STRONGEST_BASIC>
1.5228490603462566

> <JCHEM_POLAR_SURFACE_AREA>
160.69

> <JCHEM_REFRACTIVITY>
242.24020000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,5'S,6'S,8'R,9'R,10'S,11'S,14'S,17'R,18'S,20'R,26'S,27'S,30'S,31'R,32'S,33'S,35'S,37'R,38'R,41'S)-5,8',10',18'-tetrahydroxy-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraen-29'-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0039204 (ritterazine H)

     RDKit          3D

141153  0  0  0  0  0  0  0  0999 V2000
    7.7310   -7.6899    3.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -6.5885    4.3751 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4889   -6.4520    3.7871 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6753   -5.9334    4.9854 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2177   -4.5158    4.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712   -4.0872    3.4505 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4951   -2.9190    2.6147 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2890   -1.6708    3.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -0.4935    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -0.8737    1.9764 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8348    0.3491    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    0.0132    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    1.0565   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.7671   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.5408   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -1.5828   -0.8040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -1.2920    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -2.4617    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -2.0942    1.0205 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5310   -1.7565   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -3.2980    1.8599 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3965   -4.5806    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -5.7002    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -6.8111    1.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624   -5.4022    2.6646 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4046   -5.3335    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -0.8661   -2.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    0.2651   -2.2434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6462   -0.0634   -3.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407    0.9999   -3.4002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6224    0.6456   -4.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582    2.4173   -3.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1791    3.5332   -3.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4511    3.5133   -3.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9994    4.8883   -3.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2939    4.9697   -3.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2650    6.0482   -4.5451 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3150    5.8006   -5.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6918    6.3765   -5.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9059    6.4967   -3.7801 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2615    7.1264   -3.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9438    5.1780   -3.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7609    7.3163   -3.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5174    7.2787   -3.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8223    6.0394   -5.0822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4513    7.3063   -5.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0178    5.7948   -3.7866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7952    7.0306   -3.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6925    4.9489   -3.8616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9884    5.0993   -5.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061    5.2494   -2.6991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1187    6.5405   -2.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    4.2050   -2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935    2.7432   -2.5133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9486    1.6620   -2.4521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0769    1.7021   -3.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    1.9268   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -5.9099    6.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061   -6.8237    5.8574 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7671   -6.5486    6.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287   -7.9178    7.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -8.6721    7.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9121   -8.3997    8.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0176  -10.1739    7.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   -8.1685    6.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9243   -7.4700    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014   -7.7899    4.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -8.6609    3.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354   -5.6346    4.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -7.4421    3.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -6.5795    5.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -3.8316    5.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -4.5372    4.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478   -3.7624    3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595   -2.6668    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -1.8912    4.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400   -1.3776    3.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.3398    3.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -0.1408    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -1.1718    2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    0.8365    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284    1.0871    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -3.1812   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -2.9530    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517   -1.5163    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -2.5916   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631   -0.9025   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -3.5324    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -4.9280    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.4311    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322   -6.2978    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171   -4.5920    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563   -5.0584    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -1.1054   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -1.7746   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512    0.2993   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -1.0357   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -0.1820   -4.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251    0.9629   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612    0.8026   -5.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922    2.4300   -4.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9942    2.6346   -2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0792    5.1566   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4082    4.7221   -5.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0103    6.2476   -6.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4622    5.7428   -5.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7825    7.3694   -5.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0790    6.5186   -3.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3461    8.1368   -3.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4198    7.1799   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0342    4.8138   -3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0301    8.3766   -3.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5609    6.9753   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7225    5.1703   -5.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5704    8.2135   -5.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802    7.4187   -6.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159    7.2760   -6.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6659    7.4802   -3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6161    4.7629   -6.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    4.5090   -5.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021    6.1399   -5.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    5.2510   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    7.1625   -2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    4.4460   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    4.3302   -3.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223    2.6884   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    0.9426   -3.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.5407   -4.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    2.6638   -3.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    2.7937   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    2.1745   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551   -5.8936    7.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197   -6.0628    6.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -8.3708    6.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5643   -7.8872    8.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697   -8.7677    9.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036   -7.3318    8.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383   -8.8874    8.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5454  -10.6047    7.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5926  -10.3893    6.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583  -10.6912    6.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  2  0
 34 35  1  0
 47 49  1  0
 47 35  1  0
  9  8  1  0
  8  7  1  0
 17 16  2  0
 19 20  1  6
 16 15  1  0
 35 36  1  0
 37 45  1  0
 47 45  1  0
 10 80  1  1
 55 56  1  6
 17 12  1  0
 28 96  1  1
 21 88  1  1
 54126  1  1
 14 15  2  0
 32101  1  6
 60 61  1  0
 51 52  1  0
 61 62  1  0
 49 50  1  6
 62 65  1  0
 45 46  1  0
 59 65  1  6
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M  END
Download

PDB for NP0039204 (ritterazine H)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       7.731  -7.690   3.723  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.903  -6.588   4.375  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.489  -6.452   3.787  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.675  -5.933   4.985  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.218  -4.516   4.657  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.071  -4.087   3.450  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.495  -2.919   2.615  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.289  -1.671   3.487  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.734  -0.494   2.694  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.434  -0.874   1.976  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.835   0.349   1.265  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.649   0.013   0.407  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.116   1.056  -0.001  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.162   0.767  -0.814  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.444  -0.541  -1.201  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.672  -1.583  -0.804  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.380  -1.292   0.001  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.202  -2.462   0.476  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.613  -2.094   1.020  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.531  -1.757  -0.183  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.193  -3.298   1.860  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.397  -4.581   1.040  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.967  -5.700   1.889  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.438  -6.811   1.888  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.262  -5.402   2.665  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.405  -5.333   1.646  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.578  -0.866  -2.130  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.612   0.265  -2.243  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.646  -0.063  -3.324  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.741   1.000  -3.400  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.622   0.646  -4.467  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.158   2.417  -3.611  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.179   3.533  -3.599  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.451   3.513  -3.174  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.999   4.888  -3.002  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.294   4.970  -3.599  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.265   6.048  -4.545  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.315   5.801  -5.636  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.692   6.377  -5.288  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.906   6.497  -3.780  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.261   7.126  -3.462  0.00  0.00           C+0
HETATM   42  O   UNK     0     -11.944   5.178  -3.217  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.761   7.316  -3.144  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.517   7.279  -3.866  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.822   6.039  -5.082  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.451   7.306  -5.854  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.018   5.795  -3.787  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.795   7.031  -3.089  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.692   4.949  -3.862  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.988   5.099  -5.224  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.706   5.249  -2.699  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.119   6.540  -2.848  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.574   4.205  -2.609  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.093   2.743  -2.513  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.949   1.662  -2.452  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.077   1.702  -3.734  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.032   1.927  -1.222  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.540  -5.910   6.127  0.00  0.00           O+0
HETATM   59  C   UNK     0       6.606  -6.824   5.857  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.767  -6.549   6.808  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.129  -7.918   7.337  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.808  -8.672   7.268  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.912  -8.400   8.480  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.018 -10.174   7.099  0.00  0.00           C+0
HETATM   65  O   UNK     0       6.162  -8.168   6.089  0.00  0.00           O+0
HETATM   66  H   UNK     0       7.924  -7.470   2.670  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.701  -7.790   4.219  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.227  -8.661   3.769  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.435  -5.635   4.276  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.119  -7.442   3.494  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.821  -6.580   5.215  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.348  -3.832   5.502  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.154  -4.537   4.403  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.048  -3.762   3.838  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.260  -2.667   1.869  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.595  -1.891   4.308  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.240  -1.378   3.948  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.547   0.340   3.383  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.486  -0.141   1.978  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.714  -1.172   2.755  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.588   0.837   0.634  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.528   1.087   2.017  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.289  -3.181  -0.348  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.619  -2.953   1.266  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.552  -1.516   0.125  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.589  -2.592  -0.889  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.163  -0.903  -0.760  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.437  -3.532   2.623  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.439  -4.928   0.637  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.071  -4.431   0.193  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.532  -6.298   1.142  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.217  -4.592   0.863  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.356  -5.058   2.110  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.158  -1.105  -3.114  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.079  -1.775  -1.772  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.151   0.299  -1.283  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.112  -1.036  -3.115  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.168  -0.182  -4.305  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.325   0.963  -2.473  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.161   0.803  -5.308  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.692   2.430  -4.603  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.994   2.635  -2.853  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.079   5.157  -1.943  0.00  0.00           H+0
HETATM  104  H   UNK     0     -10.408   4.722  -5.816  0.00  0.00           H+0
HETATM  105  H   UNK     0     -10.010   6.248  -6.589  0.00  0.00           H+0
HETATM  106  H   UNK     0     -12.462   5.743  -5.744  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.783   7.369  -5.747  0.00  0.00           H+0
HETATM  108  H   UNK     0     -14.079   6.519  -3.866  0.00  0.00           H+0
HETATM  109  H   UNK     0     -13.346   8.137  -3.875  0.00  0.00           H+0
HETATM  110  H   UNK     0     -13.420   7.180  -2.378  0.00  0.00           H+0
HETATM  111  H   UNK     0     -11.034   4.814  -3.233  0.00  0.00           H+0
HETATM  112  H   UNK     0     -11.030   8.377  -3.088  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.561   6.975  -2.122  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.723   5.170  -5.745  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.570   8.213  -5.254  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.080   7.419  -6.742  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.416   7.276  -6.199  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.666   7.480  -3.028  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.616   4.763  -6.055  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.070   4.509  -5.292  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.702   6.140  -5.405  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.238   5.251  -1.738  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.878   7.162  -2.872  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.967   4.446  -1.728  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.898   4.330  -3.460  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.622   2.688  -1.547  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.289   0.943  -3.724  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.663   1.541  -4.642  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.565   2.664  -3.841  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.387   2.794  -1.411  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.652   2.175  -0.350  0.00  0.00           H+0
HETATM  132  H   UNK     0       7.455  -5.894   7.630  0.00  0.00           H+0
HETATM  133  H   UNK     0       8.620  -6.063   6.322  0.00  0.00           H+0
HETATM  134  H   UNK     0       8.869  -8.371   6.666  0.00  0.00           H+0
HETATM  135  H   UNK     0       8.564  -7.887   8.340  0.00  0.00           H+0
HETATM  136  H   UNK     0       6.370  -8.768   9.404  0.00  0.00           H+0
HETATM  137  H   UNK     0       5.704  -7.332   8.603  0.00  0.00           H+0
HETATM  138  H   UNK     0       4.938  -8.887   8.357  0.00  0.00           H+0
HETATM  139  H   UNK     0       7.545 -10.605   7.956  0.00  0.00           H+0
HETATM  140  H   UNK     0       7.593 -10.389   6.191  0.00  0.00           H+0
HETATM  141  H   UNK     0       6.058 -10.691   6.984  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2   59    3    1   69                                             
CONECT    3   25    4    2   70                                             
CONECT    4    5    3   58   71                                             
CONECT    5    6    4   72   73                                             
CONECT    6    7   25    5   74                                             
CONECT    7    8   21    6   75                                             
CONECT    8    9    7   76   77                                             
CONECT    9    8   10   78   79                                             
CONECT   10   80   11   19    9                                             
CONECT   11   12   10   81   82                                             
CONECT   12   17   11   13                                                  
CONECT   13   14   12                                                       
CONECT   14   15   57   13                                                  
CONECT   15   16   14   27                                                  
CONECT   16   17   15                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   83   84                                             
CONECT   19   20   18   10   21                                             
CONECT   20   19   85   86   87                                             
CONECT   21   88    7   22   19                                             
CONECT   22   21   23   89   90                                             
CONECT   23   25   22   24                                                  
CONECT   24   23                                                            
CONECT   25   23    6    3   26                                             
CONECT   26   25   91   92   93                                             
CONECT   27   15   28   94   95                                             
CONECT   28   96   27   55   29                                             
CONECT   29   28   30   97   98                                             
CONECT   30   31   29   32   99                                             
CONECT   31   30  100                                                       
CONECT   32  101   30   54   33                                             
CONECT   33   34   32   49                                                  
CONECT   34   33   35  102                                                  
CONECT   35   34   47   36  103                                             
CONECT   36   35   37                                                       
CONECT   37   45   44   38   36                                             
CONECT   38   37   39  104  105                                             
CONECT   39   38   40  106  107                                             
CONECT   40   39   43   41   42                                             
CONECT   41   40  108  109  110                                             
CONECT   42   40  111                                                       
CONECT   43   44   40  112  113                                             
CONECT   44   37   43                                                       
CONECT   45   37   47   46  114                                             
CONECT   46   45  115  116  117                                             
CONECT   47   49   35   45   48                                             
CONECT   48   47  118                                                       
CONECT   49   47   50   51   33                                             
CONECT   50   49  119  120  121                                             
CONECT   51   52   49   53  122                                             
CONECT   52   51  123                                                       
CONECT   53   54   51  124  125                                             
CONECT   54  126   55   32   53                                             
CONECT   55   56   57   28   54                                             
CONECT   56   55  127  128  129                                             
CONECT   57   14   55  130  131                                             
CONECT   58    4   59                                                       
CONECT   59   65   60   58    2                                             
CONECT   60   61   59  132  133                                             
CONECT   61   60   62  134  135                                             
CONECT   62   61   65   63   64                                             
CONECT   63   62  136  137  138                                             
CONECT   64   62  139  140  141                                             
CONECT   65   62   59                                                       
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    2                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    7                                                            
CONECT   76    8                                                            
CONECT   77    8                                                            
CONECT   78    9                                                            
CONECT   79    9                                                            
CONECT   80   10                                                            
CONECT   81   11                                                            
CONECT   82   11                                                            
CONECT   83   18                                                            
CONECT   84   18                                                            
CONECT   85   20                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   26                                                            
CONECT   94   27                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   29                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   45                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   48                                                            
CONECT  119   50                                                            
CONECT  120   50                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   56                                                            
CONECT  128   56                                                            
CONECT  129   56                                                            
CONECT  130   57                                                            
CONECT  131   57                                                            
CONECT  132   60                                                            
CONECT  133   60                                                            
CONECT  134   61                                                            
CONECT  135   61                                                            
CONECT  136   63                                                            
CONECT  137   63                                                            
CONECT  138   63                                                            
CONECT  139   64                                                            
CONECT  140   64                                                            
CONECT  141   64                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  306    0
END
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3D PDB for NP0039204 (ritterazine H)

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SMILES for NP0039204 (ritterazine H)
[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C3=C(N=C4C(=N3)C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C4([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@]5(C(=O)C([H])([H])[C@]34[H])C([H])([H])[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]([H])(O[H])[C@]3(C(=C([H])[C@]4([H])O[C@@]5(OC([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]34O[H])[C@]12[H])C([H])([H])[H]
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INCHI for NP0039204 (ritterazine H)
InChI=1S/C54H76N2O9/c1-26-45-40(63-52(26)14-12-46(3,4)65-52)19-32-30-11-10-28-16-35-37(23-48(28,6)31(30)20-41(58)50(32,45)8)56-36-17-29-18-39(57)44-33(49(29,7)24-38(36)55-35)21-42(59)51(9)34(44)22-43-54(51,61)27(2)53(64-43)15-13-47(5,60)25-62-53/h22,26-33,39-40,42-45,57,59-61H,10-21,23-25H2,1-9H3/t26-,27+,28-,29+,30+,31-,32+,33-,39-,40-,42+,43-,44+,45-,47+,48-,49-,50+,51+,52-,53+,54+/m0/s1
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SynonymsNot Available
Chemical FormulaC54H76N2O9
Average Mass897.2070 Da
Monoisotopic Mass896.55508 Da
IUPAC Name(2R,5R,5'S,6'S,8'R,9'R,10'S,11'S,14'S,17'R,18'S,20'R,26'S,27'S,30'S,31'R,32'S,33'S,35'S,37'R,38'R,41'S)-5,8',10',18'-tetrahydroxy-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraen-29'-one
Traditional Name(2R,5R,5'S,6'S,8'R,9'R,10'S,11'S,14'S,17'R,18'S,20'R,26'S,27'S,30'S,31'R,32'S,33'S,35'S,37'R,38'R,41'S)-5,8',10',18'-tetrahydroxy-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraen-29'-one
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C3=C(N=C4C(=N3)C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C4([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@]5(C(=O)C([H])([H])[C@]34[H])C([H])([H])[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]([H])(O[H])[C@]3(C(=C([H])[C@]4([H])O[C@@]5(OC([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]34O[H])[C@]12[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C54H76N2O9/c1-26-45-40(63-52(26)14-12-46(3,4)65-52)19-32-30-11-10-28-16-35-37(23-48(28,6)31(30)20-41(58)50(32,45)8)56-36-17-29-18-39(57)44-33(49(29,7)24-38(36)55-35)21-42(59)51(9)34(44)22-43-54(51,61)27(2)53(64-43)15-13-47(5,60)25-62-53/h22,26-33,39-40,42-45,57,59-61H,10-21,23-25H2,1-9H3/t26-,27+,28-,29+,30+,31-,32+,33-,39-,40-,42+,43-,44+,45-,47+,48-,49-,50+,51+,52-,53+,54+/m0/s1
InChI KeySJJDIRLPLCQYDC-UFBHUIQMSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ritterella tokiokaJEOL database
    • Fukuzawa, S., et al, Tetrahedron 51, 6707 (1995)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.88ALOGPS
logP4.65ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)12.9ChemAxon
pKa (Strongest Basic)1.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area160.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity242.24 m³·mol⁻¹ChemAxon
Polarizability106.71 ųChemAxon
Number of Rings13ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Fukuzawa, S., et al. (1995). Fukuzawa, S., et al, Tetrahedron 51, 6707 (1995). Tetrahedron.