NP-MRD: Showing NP-Card for Sch 58777 (NP0004400)

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Record Information

Version

2.0

Created at

2020-12-09 01:52:23 UTC

Updated at

2021-07-15 16:49:05 UTC

NP-MRD ID

NP0004400

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sch 58777

Provided By

NPAtlas

Description

Sch 58777 is found in Micromonospora and Micromonospora carbonacea. Sch 58777 was first documented in 2002 (PMID: 12444681). Based on a literature review very few articles have been published on SCH-58777.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117523D          

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M  END

     RDKit          3D

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   -7.5769    3.0542    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1253    2.5626    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7709    1.5788   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783    1.9436   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6432   -0.9373   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3996   -0.9214   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  6 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  4  1  0
 36  8  1  0
 35 11  1  0
 33 13  1  0
 27 20  1  0
 33 29  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  1
  6 51  1  1
  8 52  1  1
 10 53  1  0
 10 54  1  0
 11 55  1  1
 15 56  1  0
 15 57  1  0
 16 58  1  1
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 26 64  1  0
 28 65  1  0
 29 66  1  6
 31 67  1  0
 31 68  1  0
 33 69  1  1
 35 70  1  6
 36 71  1  6
 37 72  1  0
 38 73  1  1
 40 74  1  0
 40 75  1  0
 40 76  1  0
 41 77  1  6
 42 78  1  0
 43 79  1  6
 44 80  1  0
M  END


  Mrv1652307012117523D          

 80 85  0  0  0  0            999 V2000
   -6.0552   -3.7403   -3.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0767   -2.5648   -2.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -2.8052   -1.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4842   -1.4729   -0.3796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1834   -0.9899   -0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976    0.2167    0.2118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9114    0.8588   -0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    1.0398    0.4874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6524    2.4214    0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    2.7560    1.5696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5280    1.8871    1.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6962    2.5266    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    1.5677    0.8691 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0734    0.8279    1.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -0.1435    1.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1310    0.4375    0.7450 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0931   -0.5141    0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -0.4748    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716    0.5555    1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415   -1.4482    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280   -1.2265    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9857   -0.0262    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696   -2.1082    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5949   -3.2396    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6407   -4.1311   -0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358   -3.4596   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718   -2.5729   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -2.8934   -0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051    1.0968   -0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3292    1.8302   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387    2.8548   -1.7234 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3523    2.8980   -0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    2.2437    0.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7598    0.8023   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    1.3456   -0.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6274    0.3384   -0.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3007   -0.8024    0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241    1.0827    0.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8715    2.4259    0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800    3.0172    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410    0.8734   -1.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0994    1.0110   -2.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4435   -0.5554   -1.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6407   -0.5742   -0.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0937   -4.1690   -3.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7084   -3.4661   -4.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797   -4.4480   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5350   -3.1971   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254   -3.5109   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7923   -1.5875    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    0.0187    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.6150    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    3.8123    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872    2.7114    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    1.0402    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -0.9084    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.6372    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    1.2735    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637   -0.0507    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852   -0.0682    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9043    0.9287    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7686   -1.9221    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1910   -3.9403   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702   -4.3453   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469   -2.3612   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    0.4503   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    2.7285   -2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    3.8072   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    2.8113    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    2.1757   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    0.1366   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -1.1974    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9033    0.7659    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    4.0819    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5769    3.0542    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1253    2.5626    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7709    1.5788   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783    1.9436   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6432   -0.9373   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3996   -0.9214   -0.9412 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 16 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
 32 33  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43  4  1  0  0  0  0
 36  8  1  0  0  0  0
 35 11  1  0  0  0  0
 33 13  1  0  0  0  0
 27 20  1  0  0  0  0
 33 29  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  1  0  0  0
  6 51  1  1  0  0  0
  8 52  1  1  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  1  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  1  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  6  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 33 69  1  1  0  0  0
 35 70  1  6  0  0  0
 36 71  1  6  0  0  0
 37 72  1  0  0  0  0
 38 73  1  1  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 41 77  1  6  0  0  0
 42 78  1  0  0  0  0
 43 79  1  6  0  0  0
 44 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004400

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(C(=O)O[C@]2([H])C([H])([H])O[C@@]3(O[C@@]4([H])C([H])([H])O[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]5([H])OC([H])([H])[H])[C@]([H])(O[H])[C@]4([H])O3)[C@]3([H])OC([H])([H])O[C@@]23[H])C(O[H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O17/c1-10-4-11(28)5-12(29)16(10)24(33)40-14-8-39-27(23-21(14)37-9-38-23)43-15-7-36-25(19(32)20(15)44-27)42-26-22(35-3)18(31)17(30)13(41-26)6-34-2/h4-5,13-15,17-23,25-26,28-32H,6-9H2,1-3H3/t13-,14-,15+,17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1

> <INCHI_KEY>
DMCOMPYCVOEFMC-KHPJSCGOSA-N

> <FORMULA>
C27H36O17

> <MOLECULAR_WEIGHT>
632.568

> <EXACT_MASS>
632.195249699

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
62.540326772390245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3aS,3'aR,6S,7R,7'R,7aS,7'aS)-6-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-(methoxymethyl)oxan-2-yl]oxy}-7-hydroxy-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-yl 2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
1.1290790910000006

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.544847550676854

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.695886080059575

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648796564871968

> <JCHEM_POLAR_SURFACE_AREA>
219.74999999999994

> <JCHEM_REFRACTIVITY>
138.335

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3aS,3'aR,6S,7R,7'R,7aS,7'aS)-6-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-(methoxymethyl)oxan-2-yl]oxy}-7-hydroxy-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-yl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
   -6.0552   -3.7403   -3.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0767   -2.5648   -2.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -2.8052   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842   -1.4729   -0.3796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1834   -0.9899   -0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976    0.2167    0.2118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9114    0.8588   -0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    1.0398    0.4874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6524    2.4214    0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    2.7560    1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    1.8871    1.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6962    2.5266    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    1.5677    0.8691 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0734    0.8279    1.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -0.1435    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    0.4375    0.7450 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0931   -0.5141    0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -0.4748    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716    0.5555    1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415   -1.4482    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280   -1.2265    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9857   -0.0262    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696   -2.1082    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5949   -3.2396    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6407   -4.1311   -0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358   -3.4596   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718   -2.5729   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -2.8934   -0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051    1.0968   -0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3292    1.8302   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387    2.8548   -1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    2.8980   -0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    2.2437    0.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7598    0.8023   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    1.3456   -0.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6274    0.3384   -0.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3007   -0.8024    0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241    1.0827    0.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8715    2.4259    0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800    3.0172    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410    0.8734   -1.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0994    1.0110   -2.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4435   -0.5554   -1.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6407   -0.5742   -0.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0937   -4.1690   -3.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7084   -3.4661   -4.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797   -4.4480   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5350   -3.1971   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254   -3.5109   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7923   -1.5875    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    0.0187    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.6150    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    3.8123    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872    2.7114    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    1.0402    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -0.9084    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.6372    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    1.2735    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637   -0.0507    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852   -0.0682    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9043    0.9287    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7686   -1.9221    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1910   -3.9403   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702   -4.3453   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469   -2.3612   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    0.4503   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    2.7285   -2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    3.8072   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    2.8113    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    2.1757   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    0.1366   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -1.1974    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9033    0.7659    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    4.0819    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5769    3.0542    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1253    2.5626    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7709    1.5788   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783    1.9436   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6432   -0.9373   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3996   -0.9214   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  6 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  4  1  0
 36  8  1  0
 35 11  1  0
 33 13  1  0
 27 20  1  0
 33 29  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  1
  6 51  1  1
  8 52  1  1
 10 53  1  0
 10 54  1  0
 11 55  1  1
 15 56  1  0
 15 57  1  0
 16 58  1  1
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 26 64  1  0
 28 65  1  0
 29 66  1  6
 31 67  1  0
 31 68  1  0
 33 69  1  1
 35 70  1  6
 36 71  1  6
 37 72  1  0
 38 73  1  1
 40 74  1  0
 40 75  1  0
 40 76  1  0
 41 77  1  6
 42 78  1  0
 43 79  1  6
 44 80  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      -6.055  -3.740  -3.165  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.077  -2.565  -2.410  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.498  -2.805  -1.103  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.484  -1.473  -0.380  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.183  -0.990  -0.414  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.998   0.217   0.212  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.911   0.859  -0.381  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.844   1.040   0.487  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.652   2.421   0.591  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.718   2.756   1.570  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.528   1.887   1.427  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.696   2.527   1.442  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.531   1.568   0.869  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.073   0.828   1.902  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.964  -0.144   1.541  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.131   0.438   0.745  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.093  -0.514   0.426  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.416  -0.475   0.831  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.672   0.556   1.548  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.441  -1.448   0.517  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.728  -1.226   1.023  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.986  -0.026   1.847  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.770  -2.108   0.771  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.595  -3.240   0.013  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.641  -4.131  -0.244  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.336  -3.460  -0.485  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.272  -2.573  -0.235  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.062  -2.893  -0.781  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.505   1.097  -0.445  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.329   1.830  -1.243  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.539   2.855  -1.723  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.352   2.898  -0.994  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.666   2.244   0.158  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.760   0.802  -0.010  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.501   1.346  -0.015  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.627   0.338  -0.081  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.301  -0.802   0.636  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.224   1.083   0.209  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.872   2.426   0.338  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.480   3.017   1.454  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.941   0.873  -1.116  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.099   1.011  -2.201  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.444  -0.555  -1.111  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.641  -0.574  -0.408  0.00  0.00           O+0
HETATM   45  H   UNK     0      -7.094  -4.169  -3.190  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.708  -3.466  -4.181  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.380  -4.448  -2.665  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.535  -3.197  -1.147  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.825  -3.511  -0.588  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.792  -1.587   0.661  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.681   0.019   1.276  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.111   0.615   1.487  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.408   3.812   1.427  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.187   2.711   2.585  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.491   1.040   2.141  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.421  -0.908   0.949  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.324  -0.637   2.456  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.532   1.274   1.387  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.464  -0.051   2.821  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.085  -0.068   2.139  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.904   0.929   1.300  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.769  -1.922   1.173  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.191  -3.940  -1.085  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.170  -4.345  -1.086  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.247  -2.361  -0.681  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.793   0.450  -0.979  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.389   2.728  -2.796  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.098   3.807  -1.537  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.255   2.811   0.890  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.639   2.176  -0.711  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.813   0.137  -1.140  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.135  -1.197   1.029  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.903   0.766   1.006  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.126   4.082   1.453  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.577   3.054   1.354  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.125   2.563   2.384  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.771   1.579  -1.172  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.778   1.944  -2.331  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.643  -0.937  -2.127  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.400  -0.921  -0.941  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   48   49                                             
CONECT    4    3    5   43   50                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   38   51                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   36   52                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   53   54                                             
CONECT   11   10   12   35   55                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   34   33                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   56   57                                             
CONECT   16   15   17   29   58                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   59   60   61                                             
CONECT   23   21   24   62                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   63                                                       
CONECT   26   24   27   64                                                  
CONECT   27   26   28   20                                                  
CONECT   28   27   65                                                       
CONECT   29   16   30   33   66                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   67   68                                             
CONECT   32   31   33                                                       
CONECT   33   32   13   29   69                                             
CONECT   34   13   35                                                       
CONECT   35   34   36   11   70                                             
CONECT   36   35   37    8   71                                             
CONECT   37   36   72                                                       
CONECT   38    6   39   41   73                                             
CONECT   39   38   40                                                       
CONECT   40   39   74   75   76                                             
CONECT   41   38   42   43   77                                             
CONECT   42   41   78                                                       
CONECT   43   41   44    4   79                                             
CONECT   44   43   80                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    6                                                            
CONECT   52    8                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   33                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
CONECT   80   44                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
   -6.0552   -3.7403   -3.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0767   -2.5648   -2.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -2.8052   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842   -1.4729   -0.3796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1834   -0.9899   -0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976    0.2167    0.2118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9114    0.8588   -0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    1.0398    0.4874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6524    2.4214    0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    2.7560    1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    1.8871    1.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6962    2.5266    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    1.5677    0.8691 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0734    0.8279    1.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -0.1435    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    0.4375    0.7450 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0931   -0.5141    0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -0.4748    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716    0.5555    1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415   -1.4482    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280   -1.2265    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9857   -0.0262    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696   -2.1082    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5949   -3.2396    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6407   -4.1311   -0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358   -3.4596   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718   -2.5729   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -2.8934   -0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051    1.0968   -0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3292    1.8302   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387    2.8548   -1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    2.8980   -0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    2.2437    0.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7598    0.8023   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    1.3456   -0.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6274    0.3384   -0.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3007   -0.8024    0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241    1.0827    0.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8715    2.4259    0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800    3.0172    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410    0.8734   -1.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0994    1.0110   -2.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4435   -0.5554   -1.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6407   -0.5742   -0.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0937   -4.1690   -3.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7084   -3.4661   -4.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797   -4.4480   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5350   -3.1971   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254   -3.5109   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7923   -1.5875    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    0.0187    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.6150    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    3.8123    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872    2.7114    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    1.0402    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -0.9084    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.6372    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    1.2735    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637   -0.0507    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852   -0.0682    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9043    0.9287    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7686   -1.9221    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1910   -3.9403   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702   -4.3453   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469   -2.3612   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    0.4503   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    2.7285   -2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    3.8072   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    2.8113    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    2.1757   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    0.1366   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -1.1974    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9033    0.7659    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    4.0819    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5769    3.0542    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1253    2.5626    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7709    1.5788   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783    1.9436   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6432   -0.9373   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3996   -0.9214   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 13 12  1  1
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 15 16  1  0
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 21 23  1  0
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 24 25  1  0
 24 26  1  0
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 27 28  1  0
 16 29  1  0
 29 30  1  0
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 31 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  6 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
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 43  4  1  0
 36  8  1  0
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 27 20  1  0
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  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  1
  6 51  1  1
  8 52  1  1
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 43 79  1  6
 44 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3AS,3'ar,6S,7R,7'r,7as,7'as)-6-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-(methoxymethyl)oxan-2-yl]oxy}-7-hydroxy-octahydro-2'H,3ah-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-yl 2,4-dihydroxy-6-methylbenzoic acid	Generator

Chemical Formula

C₂₇H₃₆O₁₇

Average Mass

632.5680 Da

Monoisotopic Mass

632.19525 Da

IUPAC Name

(2R,3aS,3'aR,6S,7R,7'R,7aS,7'aS)-6-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-(methoxymethyl)oxan-2-yl]oxy}-7-hydroxy-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-yl 2,4-dihydroxy-6-methylbenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2O)OC[C@@H](OC(=O)C2=C(O)C=C(O)C=C2C)[C@@H]2OCO[C@@H]42)[C@@H](OC)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H36O17/c1-10-4-11(28)5-12(29)16(10)24(33)40-14-8-39-27(23-21(14)37-9-38-23)43-15-7-36-25(19(32)20(15)44-27)42-26-22(35-3)18(31)17(30)13(41-26)6-34-2/h4-5,13-15,17-23,25-26,28-32H,6-9H2,1-3H3/t13-,14-,15+,17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1

InChI Key

DMCOMPYCVOEFMC-KHPJSCGOSA-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
Micromonospora	NPAtlas	12444681
Micromonospora carbonacea	LOTUS Database	35616633

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	0.02	ALOGPS
logP	1.13	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	219.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	138.34 m³·mol⁻¹	ChemAxon
Polarizability	62.54 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

NPA013543

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24709801

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44575977

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chu M, Mierzwa R, Jenkins J, Chan TM, Das P, Pramanik B, Patel M, Gullo V: Isolation and characterization of novel oligosaccharides related to Ziracin. J Nat Prod. 2002 Nov;65(11):1588-93. doi: 10.1021/np020093t. [PubMed:12444681 ]

Showing NP-Card for Sch 58777 (NP0004400)

MOL for NP0004400 (Sch 58777)

3D MOL for NP0004400 (Sch 58777)

3D SDF for NP0004400 (Sch 58777)

3D-SDF for NP0004400 (Sch 58777)

PDB for NP0004400 (Sch 58777)

3D PDB for NP0004400 (Sch 58777)

SMILES for NP0004400 (Sch 58777)

INCHI for NP0004400 (Sch 58777)

Structure for NP0004400 (Sch 58777)

3D Structure for NP0004400 (Sch 58777)