NP-MRD: Showing NP-Card for Landomycin D (NP0011697)

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Record Information

Version

2.0

Created at

2021-01-05 21:18:33 UTC

Updated at

2021-07-15 17:09:40 UTC

NP-MRD ID

NP0011697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Landomycin D

Provided By

NPAtlas

Description

(6R)-8-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1,6,11-trihydroxy-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone (6R)-8-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1,6,11-trihydroxy-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Landomycin D is found in Streptomyces cyanogenus and Streptomyces sp.. Based on a literature review very few articles have been published on (6R)-8-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1,6,11-trihydroxy-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121553D          

 77 82  0  0  0  0            999 V2000
   10.4501   -0.4397   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
   10.4501   -0.4397   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9850   -0.3336   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5852    1.2401    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7346    2.4645   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1463    2.8898   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361    1.6796    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1894    3.2423    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0139    1.7226    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516   -2.2939   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -3.8251   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -2.7554   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -2.5335   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 27 38  1  0
 38 39  1  0
 38 40  1  0
 21 41  2  0
 41 42  1  0
 42 43  2  0
  8  2  1  0
 42 12  1  0
 13  6  1  0
 41 16  1  0
 40 23  1  0
 37 29  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  5 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  6
 11 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 23 57  1  1
 24 58  1  0
 24 59  1  0
 25 60  1  6
 26 61  1  0
 27 62  1  6
 29 63  1  6
 30 64  1  0
 30 65  1  0
 31 66  1  6
 32 67  1  0
 33 68  1  1
 34 69  1  0
 35 70  1  6
 36 71  1  0
 36 72  1  0
 36 73  1  0
 38 74  1  1
 39 75  1  0
 39 76  1  0
 39 77  1  0
M  END


  Mrv1652307012121553D          

 77 82  0  0  0  0            999 V2000
   10.4501   -0.4397   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9850   -0.3336   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    0.2374    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2048    0.3568    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985    0.9556    2.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2654   -0.1283    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781   -0.7274   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0244   -0.8121   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839   -1.3422   -1.4849 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3691   -0.6705   -1.4203 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3406   -1.4947   -1.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618   -0.2762   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    0.0933    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    0.5719    2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    0.9276    3.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.6369    2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432    1.0857    3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    1.4711    4.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    1.1447    3.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    0.7556    2.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    0.3067    1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -0.1002    0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.1760    0.6540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0344    0.9286   -0.3136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2634    0.3273   -1.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1396   -0.4694   -1.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -0.6487   -1.4827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3874   -0.0071   -0.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397    0.0083   -1.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6766   -0.7435   -0.6370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0471   -0.3105   -1.0973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0732   -1.0910   -0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2606    1.1704   -0.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2379    1.7441   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9257    1.8968   -0.8995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3229    2.1430    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0593    1.2458   -1.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -1.7512   -0.6164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1838   -2.8012   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -1.4291    0.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.2646    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -0.2035    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -0.5648   -0.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6043   -0.3182   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7937   -1.4133    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0352    0.3509    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2746    0.6296    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    1.3050    3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641   -1.2751   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -1.3809   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -2.4016   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    0.2344   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -2.3705   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    1.7954    5.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.4874    4.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    0.8148    3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    0.1092    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    1.7421   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    1.3234    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    1.0712   -2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    0.0649   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -1.0665   -2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4717   -0.5599   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043   -1.8477   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6356   -0.5186    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0694   -0.4139   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8797   -0.9442   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5852    1.2401    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7346    2.4645   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1463    2.8898   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361    1.6796    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1894    3.2423    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0139    1.7226    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516   -2.2939   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -3.8251   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -2.7554   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -2.5335   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  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  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 21 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  8  2  1  0  0  0  0
 42 12  1  0  0  0  0
 13  6  1  0  0  0  0
 41 16  1  0  0  0  0
 40 23  1  0  0  0  0
 37 29  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  0  0  0  0
  5 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  6  0  0  0
 11 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 23 57  1  1  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  6  0  0  0
 26 61  1  0  0  0  0
 27 62  1  6  0  0  0
 29 63  1  6  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  6  0  0  0
 32 67  1  0  0  0  0
 33 68  1  1  0  0  0
 34 69  1  0  0  0  0
 35 70  1  6  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 38 74  1  1  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C4([H])[H])[C@]([H])(O[H])C2([H])[H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])C1=C([H])C(=C([H])C(O[H])=C31)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O12/c1-11-6-14-8-17(34)25-27(23(14)16(33)7-11)30(39)24-15(32)4-5-20(26(24)29(25)38)42-21-10-19(36)31(13(3)41-21)43-22-9-18(35)28(37)12(2)40-22/h4-7,12-13,17-19,21-22,28,31-37H,8-10H2,1-3H3/t12-,13-,17-,18-,19-,21+,22+,28-,31-/m1/s1

> <INCHI_KEY>
OUHUAIDDBQQIFA-MXODATPMSA-N

> <FORMULA>
C31H34O12

> <MOLECULAR_WEIGHT>
598.601

> <EXACT_MASS>
598.205026535

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.70754660688577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-8-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1,6,11-trihydroxy-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
2.4857583996666666

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.843165784929571

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.21732676919968

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1609742527739035

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
149.17970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-8-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1,6,11-trihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
   10.4501   -0.4397   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9850   -0.3336   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    0.2374    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2048    0.3568    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985    0.9556    2.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2654   -0.1283    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781   -0.7274   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0244   -0.8121   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839   -1.3422   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -0.6705   -1.4203 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3406   -1.4947   -1.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618   -0.2762   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    0.0933    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    0.5719    2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    0.9276    3.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.6369    2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432    1.0857    3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    1.4711    4.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    1.1447    3.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    0.7556    2.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    0.3067    1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -0.1002    0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.1760    0.6540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0344    0.9286   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    0.3273   -1.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1396   -0.4694   -1.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -0.6487   -1.4827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3874   -0.0071   -0.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397    0.0083   -1.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6766   -0.7435   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0471   -0.3105   -1.0973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0732   -1.0910   -0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2606    1.1704   -0.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2379    1.7441   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9257    1.8968   -0.8995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3229    2.1430    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0593    1.2458   -1.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -1.7512   -0.6164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1838   -2.8012   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -1.4291    0.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.2646    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -0.2035    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -0.5648   -0.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6043   -0.3182   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7937   -1.4133    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0352    0.3509    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2746    0.6296    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    1.3050    3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641   -1.2751   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -1.3809   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -2.4016   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    0.2344   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -2.3705   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    1.7954    5.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.4874    4.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    0.8148    3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    0.1092    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    1.7421   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    1.3234    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    1.0712   -2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    0.0649   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -1.0665   -2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4717   -0.5599   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043   -1.8477   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6356   -0.5186    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0694   -0.4139   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8797   -0.9442   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5852    1.2401    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7346    2.4645   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1463    2.8898   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361    1.6796    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1894    3.2423    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0139    1.7226    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516   -2.2939   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -3.8251   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -2.7554   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -2.5335   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 27 38  1  0
 38 39  1  0
 38 40  1  0
 21 41  2  0
 41 42  1  0
 42 43  2  0
  8  2  1  0
 42 12  1  0
 13  6  1  0
 41 16  1  0
 40 23  1  0
 37 29  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  5 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  6
 11 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 23 57  1  1
 24 58  1  0
 24 59  1  0
 25 60  1  6
 26 61  1  0
 27 62  1  6
 29 63  1  6
 30 64  1  0
 30 65  1  0
 31 66  1  6
 32 67  1  0
 33 68  1  1
 34 69  1  0
 35 70  1  6
 36 71  1  0
 36 72  1  0
 36 73  1  0
 38 74  1  1
 39 75  1  0
 39 76  1  0
 39 77  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      10.450  -0.440  -0.367  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.985  -0.334  -0.029  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.561   0.237   1.124  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.205   0.357   1.474  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.899   0.956   2.662  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.265  -0.128   0.609  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.678  -0.727  -0.591  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.024  -0.812  -0.877  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.684  -1.342  -1.485  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.369  -0.671  -1.420  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.341  -1.495  -1.913  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.962  -0.276  -0.055  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.830   0.093   0.884  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.374   0.572   2.172  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.092   0.928   3.074  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.932   0.637   2.428  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.443   1.086   3.652  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.362   1.471   4.614  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.093   1.145   3.900  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.177   0.756   2.929  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.618   0.307   1.708  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.194  -0.100   0.682  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.591  -0.176   0.654  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.034   0.929  -0.314  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.263   0.327  -1.681  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.140  -0.469  -1.978  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.411  -0.649  -1.483  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.387  -0.007  -0.771  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.640   0.008  -1.366  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.677  -0.744  -0.637  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.047  -0.311  -1.097  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.073  -1.091  -0.588  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.261   1.170  -0.805  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.238   1.744  -1.597  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.926   1.897  -0.900  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.323   2.143   0.467  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.059   1.246  -1.741  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.843  -1.751  -0.616  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.184  -2.801  -1.552  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.950  -1.429   0.316  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.016   0.265   1.501  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.513  -0.204   0.230  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.696  -0.565  -0.676  0.00  0.00           O+0
HETATM   44  H   UNK     0      10.604  -0.318  -1.457  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.794  -1.413   0.039  0.00  0.00           H+0
HETATM   46  H   UNK     0      11.035   0.351   0.152  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.275   0.630   1.828  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.663   1.305   3.276  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.364  -1.275  -1.813  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.050  -1.381  -2.546  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.519  -2.402  -1.113  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.388   0.234  -2.104  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.332  -2.370  -1.450  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.009   1.795   5.504  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.699   1.487   4.839  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.889   0.815   3.152  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.942   0.109   1.696  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.252   1.742  -0.373  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.987   1.323   0.069  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.440   1.071  -2.455  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.416   0.065  -2.392  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.760  -1.067  -2.449  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.472  -0.560  -2.342  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.604  -1.848  -0.731  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.636  -0.519   0.469  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.069  -0.414  -2.203  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.880  -0.944  -1.111  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.585   1.240   0.244  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.735   2.465  -1.143  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.146   2.890  -1.341  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.336   1.680   0.535  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.189   3.242   0.672  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.014   1.723   1.242  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.752  -2.294  -0.222  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.495  -3.825  -1.277  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.065  -2.755  -1.429  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.393  -2.534  -2.607  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   48                                                       
CONECT    6    4    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2   49                                                  
CONECT    9    7   10   50   51                                             
CONECT   10    9   11   12   52                                             
CONECT   11   10   53                                                       
CONECT   12   10   13   42                                                  
CONECT   13   12   14    6                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   41                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   54                                                       
CONECT   19   17   20   55                                                  
CONECT   20   19   21   56                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   40   57                                             
CONECT   24   23   25   58   59                                             
CONECT   25   24   26   27   60                                             
CONECT   26   25   61                                                       
CONECT   27   25   28   38   62                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   37   63                                             
CONECT   30   29   31   64   65                                             
CONECT   31   30   32   33   66                                             
CONECT   32   31   67                                                       
CONECT   33   31   34   35   68                                             
CONECT   34   33   69                                                       
CONECT   35   33   36   37   70                                             
CONECT   36   35   71   72   73                                             
CONECT   37   35   29                                                       
CONECT   38   27   39   40   74                                             
CONECT   39   38   75   76   77                                             
CONECT   40   38   23                                                       
CONECT   41   21   42   16                                                  
CONECT   42   41   43   12                                                  
CONECT   43   42                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    5                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   39                                                            
CONECT   77   39                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  164    0
END

RDKit          3D

77 82  0  0  0  0  0  0  0  0999 V2000
   10.4501   -0.4397   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9850   -0.3336   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    0.2374    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2048    0.3568    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985    0.9556    2.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2654   -0.1283    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781   -0.7274   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0244   -0.8121   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839   -1.3422   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -0.6705   -1.4203 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3406   -1.4947   -1.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618   -0.2762   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    0.0933    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    0.5719    2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    0.9276    3.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.6369    2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432    1.0857    3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    1.4711    4.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    1.1447    3.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    0.7556    2.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    0.3067    1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -0.1002    0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.1760    0.6540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0344    0.9286   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    0.3273   -1.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1396   -0.4694   -1.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -0.6487   -1.4827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3874   -0.0071   -0.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397    0.0083   -1.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6766   -0.7435   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0471   -0.3105   -1.0973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0732   -1.0910   -0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2606    1.1704   -0.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2379    1.7441   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9257    1.8968   -0.8995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3229    2.1430    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0593    1.2458   -1.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -1.7512   -0.6164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1838   -2.8012   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -1.4291    0.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.2646    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -0.2035    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -0.5648   -0.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6043   -0.3182   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7937   -1.4133    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0352    0.3509    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2746    0.6296    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    1.3050    3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641   -1.2751   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -1.3809   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -2.4016   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    0.2344   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -2.3705   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    1.7954    5.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.4874    4.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    0.8148    3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    0.1092    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    1.7421   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    1.3234    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    1.0712   -2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    0.0649   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -1.0665   -2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4717   -0.5599   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043   -1.8477   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6356   -0.5186    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0694   -0.4139   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8797   -0.9442   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5852    1.2401    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7346    2.4645   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1463    2.8898   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361    1.6796    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1894    3.2423    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0139    1.7226    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516   -2.2939   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -3.8251   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -2.7554   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -2.5335   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  8  2  1  0
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  1 44  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₃₄O₁₂

Average Mass

598.6010 Da

Monoisotopic Mass

598.20503 Da

IUPAC Name

(6R)-8-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1,6,11-trihydroxy-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione

Traditional Name

(6R)-8-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1,6,11-trihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)OC1=C2C(=O)C3=C(C(=O)C2=C(O)C=C1)C1=C(O)C=C(C)C=C1C[C@H]3O

InChI Identifier

InChI=1S/C31H34O12/c1-11-6-14-8-17(34)25-27(23(14)16(33)7-11)30(39)24-15(32)4-5-20(26(24)29(25)38)42-21-10-19(36)31(13(3)41-21)43-22-9-18(35)28(37)12(2)40-22/h4-7,12-13,17-19,21-22,28,31-37H,8-10H2,1-3H3/t12-,13-,17-,18-,19-,21+,22+,28-,31-/m1/s1

InChI Key

OUHUAIDDBQQIFA-MXODATPMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces cyanogenus	LOTUS Database	35616633
Streptomyces sp.	NPAtlas	2358402

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. DSM 5087	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Phenanthrene
Disaccharide
Glycosyl compound
1-naphthol
O-glycosyl compound
Naphthalene
Aryl ketone
Quinone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

anthraquinone (CHEBI:70060 )

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	1.61	ALOGPS
logP	2.49	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.22	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	149.18 m³·mol⁻¹	ChemAxon
Polarizability	60.71 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	No	ChemAxon

External Links

NPAtlas ID

NPA011365

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26387933

KEGG Compound ID

C18684

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53297397

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Landomycin D (NP0011697)

MOL for NP0011697 (Landomycin D)

3D MOL for NP0011697 (Landomycin D)

3D SDF for NP0011697 (Landomycin D)

3D-SDF for NP0011697 (Landomycin D)

PDB for NP0011697 (Landomycin D)

3D PDB for NP0011697 (Landomycin D)

SMILES for NP0011697 (Landomycin D)

INCHI for NP0011697 (Landomycin D)

Structure for NP0011697 (Landomycin D)

3D Structure for NP0011697 (Landomycin D)