NP-MRD: Showing NP-Card for Ritterazine V (NP0070375)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 15:44:45 UTC

Updated at

2022-04-28 15:44:45 UTC

NP-MRD ID

NP0070375

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ritterazine V

Description

(2R,2'''R,3'S,3'''S,3'aS,3'''aS,4'S,4'''S,5S,5'R,5''S,6''S,6'aS,6'''aS,10''R,13''S,19''S,20''S,23''R,24''R,27''S)-4',4''',5-trihydroxy-3',3''',4',4''',5,5'',5'''',5'''',19''-nonamethyl-3'a,3'''a,4',4''',6',6''',6'a,6'''a-octahydro-3'H,3'''H-tetraspiro[oxane-2,2'-cyclopenta[b]furan-5',9''-[2,16]diazaheptacyclo[15.11.0.0³,¹⁵.0⁵,¹³.0⁶,¹⁰.0¹⁹,²⁷.0²⁰,²⁴]Octacosane-23'',5'''-cyclopenta[b]furan-2''',2''''-oxolane]-1'',3''(15''),16''-triene-8'',22''-dione belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Ritterazine V is found in Ritterella tokioka. Based on a literature review very few articles have been published on (2R,2'''R,3'S,3'''S,3'aS,3'''aS,4'S,4'''S,5S,5'R,5''S,6''S,6'aS,6'''aS,10''R,13''S,19''S,20''S,23''R,24''R,27''S)-4',4''',5-trihydroxy-3',3''',4',4''',5,5'',5'''',5'''',19''-nonamethyl-3'a,3'''a,4',4''',6',6''',6'a,6'''a-octahydro-3'H,3'''H-tetraspiro[oxane-2,2'-cyclopenta[b]furan-5',9''-[2,16]diazaheptacyclo[15.11.0.0³,¹⁵.0⁵,¹³.0⁶,¹⁰.0¹⁹,²⁷.0²⁰,²⁴]Octacosane-23'',5'''-cyclopenta[b]furan-2''',2''''-oxolane]-1'',3''(15''),16''-triene-8'',22''-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217442D          

 65 77  0  0  1  0            999 V2000
   10.0353    3.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0044    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    5.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4324    4.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4633    3.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7647    3.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1927    3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8912    3.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8603    4.7869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1309    5.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5588    5.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2882    4.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3191    4.0160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6206    3.5770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8222    2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6454    2.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0843    2.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9525    3.4873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2596    4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0827    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2843    3.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5858    2.9586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9416    2.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3688    2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1075    3.3422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4146    4.1079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7812    4.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7217    4.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5448    4.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7464    4.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0479    3.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6945    5.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3163    5.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5464    2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9221    3.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2750    5.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    4.6264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6074    3.8020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3368    3.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088    3.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    4.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8471    5.0118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6454    5.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8223    5.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833    6.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152    5.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2081    4.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3850    4.3913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1833    5.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8819    5.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602    5.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6864    3.9523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6310    3.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    3.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    4.0778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6785    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    5.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    3.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    4.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    3.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476    3.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5456    5.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  1  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 20 27  1  6  0  0  0
 26 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
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 25 34  1  1  0  0  0
  8 35  1  6  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
  1 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 45  1  6  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 51  1  0  0  0  0
 50 52  1  1  0  0  0
 53 52  1  6  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  6  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 53 60  1  0  0  0  0
 58 61  1  6  0  0  0
 58 62  1  1  0  0  0
 48 63  1  6  0  0  0
 48 64  1  1  0  0  0
 37 65  1  6  0  0  0
M  END

     RDKit          3D

141153  0  0  0  0  0  0  0  0999 V2000
    9.6168    2.6606   -1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3295    1.4628   -0.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1262    0.1983   -1.1691 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5520   -0.8603   -0.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3171   -1.6444    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2121   -1.2201   -0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8230   -2.2935   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -2.9337   -2.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -2.4594   -1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960   -2.0513   -0.3067 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9451   -0.8669   -0.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0023   -0.6781    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -0.2473    1.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -1.1248    1.3767 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2110   -0.4033    1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -1.0654    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -0.6284    1.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.1590    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -2.1622   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -2.5817   -0.5128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -2.0562    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -2.5513   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.5101   -0.0915 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3137   -0.2864   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -2.8070   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -2.2638   -0.3621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6505   -2.6306   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007   -2.0534   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8487   -0.5752   -0.8247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8254   -0.2894    0.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9284    1.1921    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    1.4670    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9630    2.5117    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0177    0.1855   -0.3360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7910   -0.4411    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9861    0.5165    0.8863 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1433   -0.1226    1.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1732    0.5351    0.5345 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3173    1.9305    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8025    2.1235    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2762    0.6763    1.2844 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.6717    0.6160    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2702    0.3901    2.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3685   -0.1058    0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5471    0.5553   -0.8675 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2869    1.4702   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1701    1.0798   -0.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0809    0.4585   -1.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6341    1.3799   -2.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4695   -0.7578   -1.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -0.7870   -0.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8393   -0.0201   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802   -0.6492    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6977   -0.0347   -1.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5672   -0.1583   -3.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856    1.1219   -1.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1598   -0.2533    0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5672    1.0148    0.4668 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8652    1.9425    1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    2.6441    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2861    1.6434    0.9951 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7986    0.9978    2.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3230    2.2976    0.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    0.5360    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6008    0.9459   -0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8575    2.7219   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6564    2.6285   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4497    3.5622   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4697    1.6400    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7512    0.2700   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184   -1.4959   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941   -1.5285    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5391   -2.7192   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434   -3.4947   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233   -1.8120   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -2.8631    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    0.0341   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -1.6648    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034    0.0984    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    0.8120    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -0.2787    2.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -2.0766    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -0.4276    2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965    0.6790    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -3.5323    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -2.7267   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214   -0.3013   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -0.1866   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    0.6641   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -2.7339   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -3.9053   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -2.7622    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529   -2.2123   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792   -3.7171   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7166   -2.3718   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2696   -2.4606    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189   -0.1430   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -0.8494    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.6858   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978    1.4680    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1354   -1.4411    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2302   -0.4850    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6689    1.3188    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7932    2.1169    2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9199    2.7026    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9993    2.7125    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2542    2.6087    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1075   -0.3778    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2519    1.4227    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5625    0.8751   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3231    1.3501    3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1676   -0.1852    3.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3274   -0.0929    3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4295   -0.4538   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9504    2.5195   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0666    1.1707   -2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3819    1.3477   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1373    2.1880   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5195    1.9570   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2905    0.7759   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8582    2.0517   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2860   -0.7958   -2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364    0.7951   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    0.4718   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -0.6296   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    0.3742    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864   -1.3358    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2009   -0.9420   -3.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5101   -0.2375   -3.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9527    0.8046   -3.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313    1.3607   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1185    2.7777    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9099    1.4708    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5232    3.2822    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0093    3.2215    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8482    1.3011    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7222   -0.1240    2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1534    1.3238    3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9253    3.0426   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6637   -0.4277    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5009    0.3630   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 45  1  0
 45 47  1  0
 47 36  1  0
 36 35  1  0
 34 35  1  1
 34 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  2  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  2  0
  6  7  1  0
  6  5  1  1
  5  4  1  0
  4 57  1  0
 58 57  1  1
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  1  6
 61 64  1  0
 64 65  1  0
 58  2  1  0
  2  1  1  0
  2  3  1  0
  3 54  1  0
 54 55  1  0
 54 56  1  1
 10 23  1  0
 23 24  1  6
 23 22  1  0
 16 17  1  0
 17 18  2  0
 18 53  1  0
 53 51  1  0
 51 52  1  6
 51 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 34 48  1  0
 48 49  1  0
 48 50  1  6
 36 37  1  0
 38 37  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 41 43  1  0
 41 44  1  0
 38 45  1  0
 44 38  1  0
 48 47  1  0
 34 32  1  0
 30 29  1  0
 51 26  1  0
 18 19  1  0
 22 21  1  0
 23 14  1  0
  6 11  1  0
 54  6  1  0
  3  4  1  0
 65 58  1  0
 46115  1  0
 46116  1  0
 46117  1  0
 45114  1  6
 47118  1  1
 36103  1  1
 35101  1  0
 35102  1  0
 29 97  1  6
 28 95  1  0
 28 96  1  0
 27 93  1  0
 27 94  1  0
 26 92  1  1
 25 90  1  0
 25 91  1  0
 15 83  1  0
 15 84  1  0
 14 82  1  1
 13 80  1  0
 13 81  1  0
 12 78  1  0
 12 79  1  0
 11 77  1  6
 10 76  1  1
  9 74  1  0
  9 75  1  0
  5 72  1  0
  5 73  1  0
  4 71  1  6
 59132  1  0
 59133  1  0
 60134  1  0
 60135  1  0
 62136  1  0
 62137  1  0
 62138  1  0
 63139  1  0
 64140  1  0
 64141  1  0
  2 69  1  1
  1 66  1  0
  1 67  1  0
  1 68  1  0
  3 70  1  6
 55128  1  0
 55129  1  0
 55130  1  0
 56131  1  0
 24 87  1  0
 24 88  1  0
 24 89  1  0
 22 85  1  0
 22 86  1  0
 53126  1  0
 53127  1  0
 52123  1  0
 52124  1  0
 52125  1  0
 30 98  1  1
 31 99  1  0
 31100  1  0
 49119  1  0
 49120  1  0
 49121  1  0
 50122  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 42108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 43113  1  0
M  END


  Mrv1652304282217442D          

 65 77  0  0  1  0            999 V2000
   10.0353    3.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0044    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    5.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4324    4.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4633    3.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7647    3.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1927    3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8912    3.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8603    4.7869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1309    5.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5588    5.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2882    4.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3191    4.0160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6206    3.5770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8222    2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6454    2.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0843    2.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9525    3.4873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2596    4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0827    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2843    3.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5858    2.9586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9416    2.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3688    2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1075    3.3422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4146    4.1079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7812    4.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7217    4.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5448    4.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7464    4.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0479    3.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6945    5.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3163    5.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5464    2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9221    3.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2750    5.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    4.6264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6074    3.8020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3368    3.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088    3.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    4.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8471    5.0118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6454    5.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8223    5.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833    6.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152    5.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2081    4.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3850    4.3913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1833    5.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8819    5.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602    5.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6864    3.9523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6310    3.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    3.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    4.0778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6785    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    5.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    3.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    4.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    3.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476    3.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5456    5.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  1  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 20 27  1  6  0  0  0
 26 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
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 25 34  1  1  0  0  0
  8 35  1  6  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
  1 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 45  1  6  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 51  1  0  0  0  0
 50 52  1  1  0  0  0
 53 52  1  6  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  6  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 53 60  1  0  0  0  0
 58 61  1  6  0  0  0
 58 62  1  1  0  0  0
 48 63  1  6  0  0  0
 48 64  1  1  0  0  0
 37 65  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0070375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@@]3([C@@H]4CC[C@H]5CC6=NC7=C(C[C@@H]8CC[C@@H]9[C@H](CC(=O)[C@]99C[C@@H]%10O[C@]%11(CC[C@](C)(O)CO%11)[C@@H](C)[C@@H]%10[C@]9(C)O)[C@@]8(C)C7)N=C6C[C@]5(C)[C@H]4CC3=O)[C@@]2(C)O)O[C@@]11CCC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C54H76N2O9/c1-27-43-39(63-53(27)17-15-46(5,59)26-62-53)24-51(49(43,8)60)31-12-10-29-18-35-37(22-47(29,6)33(31)20-41(51)57)55-36-19-30-11-13-32-34(48(30,7)23-38(36)56-35)21-42(58)52(32)25-40-44(50(52,9)61)28(2)54(64-40)16-14-45(3,4)65-54/h27-34,39-40,43-44,59-61H,10-26H2,1-9H3/t27-,28-,29-,30-,31+,32+,33-,34-,39-,40-,43-,44-,46-,47-,48-,49-,50-,51-,52-,53+,54+/m0/s1

> <INCHI_KEY>
BPTQMCCKFFEOTA-WOJMQZLXSA-N

> <FORMULA>
C54H76N2O9

> <MOLECULAR_WEIGHT>
897.207

> <EXACT_MASS>
896.555082035

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
106.69732664602965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,2'''R,3'S,3'''S,3'aS,3'''aS,4'S,4'''S,5S,5'R,5''S,6''S,6'aS,6'''aS,10''R,13''S,19''S,20''S,23''R,24''R,27''S)-4',4''',5-trihydroxy-3',3''',4',4''',5,5'',5'''',5'''',19''-nonamethyl-3'a,3'''a,4',4''',6',6''',6'a,6'''a-octahydro-3'H,3'''H-tetraspiro[oxane-2,2'-cyclopenta[b]furan-5',9''-[2,16]diazaheptacyclo[15.11.0.0^{3,15}.0^{5,13}.0^{6,10}.0^{19,27}.0^{20,24}]octacosane-23'',5'''-cyclopenta[b]furan-2''',2''''-oxolane]-1'',3''(15''),16''-triene-8'',22''-dione

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
5.044806343333333

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.143009980052412

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.657876963141252

> <JCHEM_PKA_STRONGEST_BASIC>
1.5235410095828272

> <JCHEM_POLAR_SURFACE_AREA>
157.53

> <JCHEM_REFRACTIVITY>
241.2057000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2'''R,3'S,3'''S,3'aS,3'''aS,4'S,4'''S,5S,5'R,5''S,6''S,6'aS,6'''aS,10''R,13''S,19''S,20''S,23''R,24''R,27''S)-4',4''',5-trihydroxy-3',3''',4',4''',5,5'',5'''',5'''',19''-nonamethyl-3',3''',3'a,3'''a,6',6''',6'a,6'''a-octahydrotetraspiro[oxane-2,2'-cyclopenta[b]furan-5',9''-[2,16]diazaheptacyclo[15.11.0.0^{3,15}.0^{5,13}.0^{6,10}.0^{19,27}.0^{20,24}]octacosane-23'',5'''-cyclopenta[b]furan-2''',2''''-oxolane]-1'',3''(15''),16''-triene-8'',22''-dione

> <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  C   UNK     0      18.733   7.197   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.675   8.736   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      19.979   9.555   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      21.340   8.836   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.398   7.297   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      20.094   6.477   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      22.760   6.577   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.064   7.397   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006   8.936   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.644   9.655   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.310   9.755   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.671   9.035   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.729   7.497   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.425   6.677   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.802   5.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.338   5.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      28.157   3.776   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      27.911   6.510   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.485   7.939   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.021   7.835   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.397   6.342   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.094   5.523   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      29.758   4.133   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      28.688   4.037   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.934   6.239   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.507   7.668   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      31.325   8.655   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      33.080   9.097   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      34.617   8.994   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.993   7.501   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.689   6.681   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.896  10.508   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.057   9.539   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.753   4.935   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.121   5.858   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.313   9.455   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.009   8.636   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.067   7.097   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.429   6.377   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.763   6.278   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.402   6.997   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.344   8.536   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.648   9.355   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.271  10.849   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.735  10.952   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.916  12.256   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.162   9.523   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.588   8.094   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.052   8.197   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.676   9.690   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.979  10.510   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.139   9.794   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.566   8.365   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.748   7.378   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.645   5.841   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.145   6.883   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.652   6.507   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.579   7.612   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.000   9.093   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.493   9.470   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.437   6.578   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.084   7.981   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      12.942   7.360   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      11.662   6.555   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      15.952  10.175   0.000  0.00  0.00           C+0
CONECT    1    2    6   39                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   14   35                                             
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   13   19   22                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   18   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26   34                                                  
CONECT   26   25   27   28   31                                             
CONECT   27   26   20                                                       
CONECT   28   26   29                                                       
CONECT   29   28   30   32   33                                             
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
CONECT   33   29                                                            
CONECT   34   25                                                            
CONECT   35    8                                                            
CONECT   36    2   37                                                       
CONECT   37   36   38   43   65                                             
CONECT   38   37   39   40                                                  
CONECT   39   38    1                                                       
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   37   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   42   48   51                                             
CONECT   48   47   49   63   64                                             
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   47                                                       
CONECT   52   50   53                                                       
CONECT   53   52   54   56   60                                             
CONECT   54   53   49   55                                                  
CONECT   55   54                                                            
CONECT   56   53   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   61   62                                             
CONECT   59   58   60                                                       
CONECT   60   59   53                                                       
CONECT   61   58                                                            
CONECT   62   58                                                            
CONECT   63   48                                                            
CONECT   64   48                                                            
CONECT   65   37                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₇₆N₂O₉

Average Mass

897.2070 Da

Monoisotopic Mass

896.55508 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@@]3([C@@H]4CC[C@H]5CC6=NC7=C(C[C@@H]8CC[C@@H]9[C@H](CC(=O)[C@]99C[C@@H]%10O[C@]%11(CC[C@](C)(O)CO%11)[C@@H](C)[C@@H]%10[C@]9(C)O)[C@@]8(C)C7)N=C6C[C@]5(C)[C@H]4CC3=O)[C@@]2(C)O)O[C@@]11CCC(C)(C)O1

InChI Identifier

InChI=1S/C54H76N2O9/c1-27-43-39(63-53(27)17-15-46(5,59)26-62-53)24-51(49(43,8)60)31-12-10-29-18-35-37(22-47(29,6)33(31)20-41(51)57)55-36-19-30-11-13-32-34(48(30,7)23-38(36)56-35)21-42(58)52(32)25-40-44(50(52,9)61)28(2)54(64-40)16-14-45(3,4)65-54/h27-34,39-40,43-44,59-61H,10-26H2,1-9H3/t27-,28-,29-,30-,31+,32+,33-,34-,39-,40-,43-,44-,46-,47-,48-,49-,50-,51-,52-,53+,54+/m0/s1

InChI Key

BPTQMCCKFFEOTA-WOJMQZLXSA-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
Ritterella tokioka	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Phenazine
Ketal
Oxane
Pyrazine
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Heteroaromatic compound
Ketone
Organoheterocyclic compound
Polyol
Acetal
Azacycle
Oxacycle
Alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	5.64	ALOGPS
logP	5.04	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.66	ChemAxon
pKa (Strongest Basic)	1.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	157.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	241.21 m³·mol⁻¹	ChemAxon
Polarizability	106.7 Å³	ChemAxon
Number of Rings	13	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8947347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10772032

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ritterazine V (NP0070375)

MOL for NP0070375 (Ritterazine V)

3D MOL for NP0070375 (Ritterazine V)

3D SDF for NP0070375 (Ritterazine V)

3D-SDF for NP0070375 (Ritterazine V)

PDB for NP0070375 (Ritterazine V)

3D PDB for NP0070375 (Ritterazine V)

SMILES for NP0070375 (Ritterazine V)

INCHI for NP0070375 (Ritterazine V)

Structure for NP0070375 (Ritterazine V)

3D Structure for NP0070375 (Ritterazine V)