NP-MRD: Showing NP-Card for Calphostin B (NP0012780)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 22:03:50 UTC

Updated at

2021-07-15 17:12:42 UTC

NP-MRD ID

NP0012780

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calphostin B

Provided By

NPAtlas

Description

Calphostin B is found in Cladosporium cladosporioides. Based on a literature review very few articles have been published on (2R)-1-{3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl benzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

 82 87  0  0  0  0            999 V2000
   -1.0008    4.4759    2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    4.0004    0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    2.7272    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    2.5208    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    3.5365    1.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    1.2604    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    1.0672    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    2.0529    1.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -0.1350    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942   -1.2311    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207   -2.3380    0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300   -2.3623    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474   -1.0504    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -2.0734   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -3.3228   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -3.6916   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -5.0616   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -4.3655   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -4.1552   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -5.0846   -1.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -2.8927   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -2.7652   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -3.7823   -1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -1.4871   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -1.5520   -0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -2.2818    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -0.4093   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    0.5672    0.6758 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3270    1.3441    0.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5711    2.3031    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    0.7150    0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    0.9909   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    1.8204   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    0.3387   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470    0.6111   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    0.0280   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665   -0.8284   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -1.1110    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850   -0.5230    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -0.5812   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    0.4150    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.7007    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    2.0900   -0.7837 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1321    3.5420   -0.8643 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0890    3.7317   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398    4.3640   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    0.2001    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -1.8551   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    5.2152    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    3.6841    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    5.0285    2.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    4.4641    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8267   -0.2668    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821   -3.3308    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6211   -1.5987   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270   -2.1729    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -5.3563   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -5.6731    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -5.1154   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -5.3546   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -4.6294   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -2.5150    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -3.2404    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -1.6692    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -0.2091    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053    0.9553    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    1.9805   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728    3.0514    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.6972    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    2.7752    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460    1.2914   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895    0.2881   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4621   -1.2587   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411   -1.7927    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -0.7700    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    1.5048   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    2.1828   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    3.9652   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    4.3505   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    4.2235   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    2.7086   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    4.1240   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 27 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 41 47  1  0  0  0  0
 40 48  1  0  0  0  0
 42  3  1  0  0  0  0
 47  6  2  0  0  0  0
 47 13  1  0  0  0  0
 48 14  1  0  0  0  0
 48 21  2  0  0  0  0
 39 34  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  5 52  1  0  0  0  0
  9 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 23 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  6  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
 39 75  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
 44 78  1  1  0  0  0
 45 79  1  0  0  0  0
 45 80  1  0  0  0  0
 45 81  1  0  0  0  0
 46 82  1  0  0  0  0
M  END

     RDKit          3D

 82 87  0  0  0  0  0  0  0  0999 V2000
   -1.0008    4.4759    2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    4.0004    0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    2.7272    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    2.5208    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    3.5365    1.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    1.2604    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    1.0672    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    2.0529    1.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -0.1350    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942   -1.2311    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207   -2.3380    0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300   -2.3623    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474   -1.0504    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -2.0734   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -3.3228   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -3.6916   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -5.0616   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -4.3655   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -4.1552   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -5.0846   -1.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -2.8927   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -2.7652   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -3.7823   -1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -1.4871   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -1.5520   -0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -2.2818    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -0.4093   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    0.5672    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270    1.3441    0.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5711    2.3031    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    0.7150    0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    0.9909   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    1.8204   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    0.3387   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470    0.6111   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    0.0280   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665   -0.8284   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -1.1110    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850   -0.5230    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -0.5812   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    0.4150    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.7007    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    2.0900   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    3.5420   -0.8643 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0890    3.7317   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398    4.3640   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    0.2001    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -1.8551   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    5.2152    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    3.6841    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    5.0285    2.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    4.4641    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8267   -0.2668    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821   -3.3308    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6211   -1.5987   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270   -2.1729    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -5.3563   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -5.6731    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -5.1154   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -5.3546   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -4.6294   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -2.5150    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -3.2404    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -1.6692    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -0.2091    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053    0.9553    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    1.9805   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728    3.0514    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.6972    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    2.7752    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460    1.2914   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895    0.2881   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4621   -1.2587   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411   -1.7927    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -0.7700    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    1.5048   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    2.1828   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    3.9652   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    4.3505   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    4.2235   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    2.7086   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    4.1240   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 27 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 41 47  1  0
 40 48  1  0
 42  3  1  0
 47  6  2  0
 47 13  1  0
 48 14  1  0
 48 21  2  0
 39 34  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  9 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 23 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  6
 30 68  1  0
 30 69  1  0
 30 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 43 76  1  0
 43 77  1  0
 44 78  1  1
 45 79  1  0
 45 80  1  0
 45 81  1  0
 46 82  1  0
M  END


  Mrv1652307012122003D          

 82 87  0  0  0  0            999 V2000
   -1.0008    4.4759    2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    4.0004    0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    2.7272    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    2.5208    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    3.5365    1.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    1.2604    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    1.0672    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    2.0529    1.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -0.1350    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942   -1.2311    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207   -2.3380    0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300   -2.3623    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474   -1.0504    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -2.0734   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -3.3228   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -3.6916   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -5.0616   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -4.3655   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -4.1552   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -5.0846   -1.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -2.8927   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -2.7652   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -3.7823   -1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -1.4871   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -1.5520   -0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -2.2818    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -0.4093   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    0.5672    0.6758 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3270    1.3441    0.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5711    2.3031    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    0.7150    0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    0.9909   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    1.8204   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    0.3387   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470    0.6111   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    0.0280   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665   -0.8284   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -1.1110    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850   -0.5230    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -0.5812   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    0.4150    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.7007    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    2.0900   -0.7837 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1321    3.5420   -0.8643 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0890    3.7317   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398    4.3640   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    0.2001    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -1.8551   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    5.2152    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    3.6841    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    5.0285    2.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    4.4641    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8267   -0.2668    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821   -3.3308    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6211   -1.5987   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270   -2.1729    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -5.3563   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -5.6731    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -5.1154   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -5.3546   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -4.6294   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -2.5150    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -3.2404    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -1.6692    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -0.2091    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053    0.9553    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    1.9805   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728    3.0514    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.6972    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    2.7752    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460    1.2914   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895    0.2881   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4621   -1.2587   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411   -1.7927    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -0.7700    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    1.5048   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    2.1828   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    3.9652   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    4.3505   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    4.2235   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    2.7086   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    4.1240   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 27 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 41 47  1  0  0  0  0
 40 48  1  0  0  0  0
 42  3  1  0  0  0  0
 47  6  2  0  0  0  0
 47 13  1  0  0  0  0
 48 14  1  0  0  0  0
 48 21  2  0  0  0  0
 39 34  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  5 52  1  0  0  0  0
  9 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 23 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  6  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
 39 75  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
 44 78  1  1  0  0  0
 45 79  1  0  0  0  0
 45 80  1  0  0  0  0
 45 81  1  0  0  0  0
 46 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(=C2C3=C1C(=O)C([H])=C(OC([H])([H])[H])C3=C1C(OC([H])([H])[H])=C([H])C(=O)C3=C1C2=C(C(OC([H])([H])[H])=C3O[H])C([H])([H])[C@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H34O11/c1-16(38)12-19-25-26-20(13-17(2)48-37(43)18-10-8-7-9-11-18)36(47-6)34(42)28-22(40)15-24(45-4)30(32(26)28)29-23(44-3)14-21(39)27(31(25)29)33(41)35(19)46-5/h7-11,14-17,38,41-42H,12-13H2,1-6H3/t16-,17-/m1/s1

> <INCHI_KEY>
ZZTKVBAAURVMGM-IAGOWNOFSA-N

> <FORMULA>
C37H34O11

> <MOLECULAR_WEIGHT>
654.668

> <EXACT_MASS>
654.210111915

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
69.74460481306713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-{3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl benzoate

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
5.307027262666667

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.833863815854796

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.220634478045948

> <JCHEM_PKA_STRONGEST_BASIC>
3.6631102752306637

> <JCHEM_POLAR_SURFACE_AREA>
158.05

> <JCHEM_REFRACTIVITY>
180.457

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-{3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 87  0  0  0  0  0  0  0  0999 V2000
   -1.0008    4.4759    2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    4.0004    0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    2.7272    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    2.5208    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    3.5365    1.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    1.2604    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    1.0672    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    2.0529    1.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -0.1350    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942   -1.2311    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207   -2.3380    0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300   -2.3623    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474   -1.0504    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -2.0734   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -3.3228   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -3.6916   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -5.0616   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -4.3655   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -4.1552   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -5.0846   -1.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -2.8927   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -2.7652   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -3.7823   -1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -1.4871   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -1.5520   -0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -2.2818    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -0.4093   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    0.5672    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270    1.3441    0.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5711    2.3031    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    0.7150    0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    0.9909   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    1.8204   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    0.3387   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470    0.6111   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    0.0280   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665   -0.8284   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -1.1110    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850   -0.5230    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -0.5812   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    0.4150    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.7007    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    2.0900   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    3.5420   -0.8643 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0890    3.7317   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398    4.3640   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    0.2001    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -1.8551   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    5.2152    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    3.6841    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    5.0285    2.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    4.4641    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8267   -0.2668    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821   -3.3308    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6211   -1.5987   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270   -2.1729    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -5.3563   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -5.6731    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -5.1154   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -5.3546   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -4.6294   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -2.5150    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -3.2404    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -1.6692    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -0.2091    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053    0.9553    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    1.9805   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728    3.0514    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.6972    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    2.7752    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460    1.2914   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895    0.2881   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4621   -1.2587   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411   -1.7927    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -0.7700    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    1.5048   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    2.1828   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    3.9652   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    4.3505   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    4.2235   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    2.7086   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    4.1240   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 27 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 41 47  1  0
 40 48  1  0
 42  3  1  0
 47  6  2  0
 47 13  1  0
 48 14  1  0
 48 21  2  0
 39 34  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  9 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 23 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  6
 30 68  1  0
 30 69  1  0
 30 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 43 76  1  0
 43 77  1  0
 44 78  1  1
 45 79  1  0
 45 80  1  0
 45 81  1  0
 46 82  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.001   4.476   2.216  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.505   4.000   0.968  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.938   2.727   0.774  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.309   2.521   1.085  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.114   3.537   1.536  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.825   1.260   0.923  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.181   1.067   1.067  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.857   2.053   1.470  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.753  -0.135   0.785  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.994  -1.231   0.336  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.721  -2.338   0.092  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.130  -2.362   0.281  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.647  -1.050   0.197  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.852  -2.073  -0.287  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.371  -3.323  -0.452  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.667  -3.692  -0.301  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.091  -5.062  -0.501  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.499  -4.365  -0.812  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.180  -4.155  -0.991  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.391  -5.085  -1.313  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.653  -2.893  -0.823  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.718  -2.765  -0.891  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.495  -3.782  -1.238  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.250  -1.487  -0.573  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.670  -1.552  -0.673  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.315  -2.282   0.405  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.495  -0.409  -0.231  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.135   0.567   0.676  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.327   1.344   0.401  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.571   2.303   1.660  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.626   0.715   0.418  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.601   0.991  -0.514  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.320   1.820  -1.419  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.894   0.339  -0.432  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.847   0.611  -1.419  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.102   0.028  -1.379  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.466  -0.828  -0.389  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.541  -1.111   0.596  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.285  -0.523   0.549  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.912  -0.581  -0.207  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.682   0.415   0.214  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.182   1.701   0.339  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.254   2.090  -0.784  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.132   3.542  -0.864  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.089   3.732  -2.078  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.940   4.364  -1.234  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.066   0.200   0.497  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.448  -1.855  -0.484  0.00  0.00           C+0
HETATM   49  H   UNK     0      -0.197   5.215   1.945  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.494   3.684   2.796  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.739   5.029   2.795  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.783   4.464   1.667  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.827  -0.267   0.908  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.582  -3.331   0.023  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.621  -1.599  -0.362  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.327  -2.173   1.353  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.823  -5.356  -1.531  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.499  -5.673   0.211  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.162  -5.115  -0.327  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.917  -5.355  -0.946  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.727  -4.629  -1.496  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.315  -2.515   0.019  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.767  -3.240   0.585  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.383  -1.669   1.292  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.615  -0.209   1.470  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.505   0.955   1.533  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.402   1.980  -0.483  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.273   3.051   1.250  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.962   1.697   2.474  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.605   2.775   1.816  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.546   1.291  -2.199  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.790   0.288  -2.182  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.462  -1.259  -0.403  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.841  -1.793   1.377  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.597  -0.770   1.337  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.307   1.505  -1.418  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.116   2.183  -1.675  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.623   3.965  -0.003  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.624   4.351  -2.864  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.992   4.223  -1.710  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.294   2.709  -2.471  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.262   4.124  -2.138  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   52                                                       
CONECT    6    4    7   47                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   53                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   54   55   56                                             
CONECT   13   10   14   47                                                  
CONECT   14   13   15   48                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   57   58   59                                             
CONECT   18   15   19   60                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   48                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   61                                                       
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   62   63   64                                             
CONECT   27   24   28   40                                                  
CONECT   28   27   29   65   66                                             
CONECT   29   28   30   31   67                                             
CONECT   30   29   68   69   70                                             
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36   71                                                  
CONECT   36   35   37   72                                                  
CONECT   37   36   38   73                                                  
CONECT   38   37   39   74                                                  
CONECT   39   38   34   75                                                  
CONECT   40   27   41   48                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43    3                                                  
CONECT   43   42   44   76   77                                             
CONECT   44   43   45   46   78                                             
CONECT   45   44   79   80   81                                             
CONECT   46   44   82                                                       
CONECT   47   41    6   13                                                  
CONECT   48   40   14   21                                                  
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    9                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   23                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   43                                                            
CONECT   77   43                                                            
CONECT   78   44                                                            
CONECT   79   45                                                            
CONECT   80   45                                                            
CONECT   81   45                                                            
CONECT   82   46                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  174    0
END

RDKit          3D

82 87  0  0  0  0  0  0  0  0999 V2000
   -1.0008    4.4759    2.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    4.0004    0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    2.7272    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    2.5208    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    3.5365    1.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    1.2604    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    1.0672    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    2.0529    1.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -0.1350    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942   -1.2311    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207   -2.3380    0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300   -2.3623    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474   -1.0504    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -2.0734   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -3.3228   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -3.6916   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -5.0616   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -4.3655   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -4.1552   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -5.0846   -1.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -2.8927   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -2.7652   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -3.7823   -1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -1.4871   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -1.5520   -0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -2.2818    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -0.4093   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    0.5672    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270    1.3441    0.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5711    2.3031    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    0.7150    0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    0.9909   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    1.8204   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    0.3387   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470    0.6111   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    0.0280   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665   -0.8284   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -1.1110    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850   -0.5230    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -0.5812   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    0.4150    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.7007    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    2.0900   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    3.5420   -0.8643 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0890    3.7317   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398    4.3640   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    0.2001    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -1.8551   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    5.2152    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    3.6841    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    5.0285    2.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    4.4641    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8267   -0.2668    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5821   -3.3308    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6211   -1.5987   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270   -2.1729    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -5.3563   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -5.6731    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -5.1154   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -5.3546   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -4.6294   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -2.5150    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -3.2404    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -1.6692    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -0.2091    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053    0.9553    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    1.9805   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728    3.0514    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.6972    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    2.7752    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460    1.2914   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895    0.2881   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4621   -1.2587   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411   -1.7927    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -0.7700    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    1.5048   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    2.1828   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    3.9652   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    4.3505   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    4.2235   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    2.7086   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    4.1240   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 27 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 41 47  1  0
 40 48  1  0
 42  3  1  0
 47  6  2  0
 47 13  1  0
 48 14  1  0
 48 21  2  0
 39 34  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  9 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 23 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  6
 30 68  1  0
 30 69  1  0
 30 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 43 76  1  0
 43 77  1  0
 44 78  1  1
 45 79  1  0
 45 80  1  0
 45 81  1  0
 46 82  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-1-{3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl benzoic acid	Generator

Chemical Formula

C₃₇H₃₄O₁₁

Average Mass

654.6680 Da

Monoisotopic Mass

654.21011 Da

IUPAC Name

(2R)-1-{3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl benzoate

Traditional Name

(2R)-1-{3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl benzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C2=C(O)C(OC)=C(C[C@@H](C)O)C3=C4C(C[C@@H](C)OC(=O)C5=CC=CC=C5)=C(OC)C(O)=C5C(=O)C=C(OC)C(C1=C23)=C45

InChI Identifier

InChI=1S/C37H34O11/c1-16(38)12-19-25-26-20(13-17(2)48-37(43)18-10-8-7-9-11-18)36(47-6)34(42)28-22(40)15-24(45-4)30(32(26)28)29-23(44-3)14-21(39)27(31(25)29)33(41)35(19)46-5/h7-11,14-17,38,41-42H,12-13H2,1-6H3/t16-,17-/m1/s1

InChI Key

ZZTKVBAAURVMGM-IAGOWNOFSA-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
Cladosporium cladosporioides	NPAtlas	2478514

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	4.13	ALOGPS
logP	5.31	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	7.22	ChemAxon
pKa (Strongest Basic)	3.66	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	158.05 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	180.46 m³·mol⁻¹	ChemAxon
Polarizability	69.74 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018425

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9083714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10908455

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Calphostin B (NP0012780)

MOL for NP0012780 (Calphostin B)

3D MOL for NP0012780 (Calphostin B)

3D SDF for NP0012780 (Calphostin B)

3D-SDF for NP0012780 (Calphostin B)

PDB for NP0012780 (Calphostin B)

3D PDB for NP0012780 (Calphostin B)

SMILES for NP0012780 (Calphostin B)

INCHI for NP0012780 (Calphostin B)

Structure for NP0012780 (Calphostin B)

3D Structure for NP0012780 (Calphostin B)