NP-MRD: Showing NP-Card for Geomycin C (NP0007951)

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Record Information

Version

2.0

Created at

2020-12-09 05:34:15 UTC

Updated at

2021-07-15 16:59:01 UTC

NP-MRD ID

NP0007951

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Geomycin C

Provided By

NPAtlas

Description

Geomycin C is found in Geomyces. Based on a literature review very few articles have been published on Geomycin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

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M  END

     RDKit          3D

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 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 20 46  2  0
 46 47  1  0
 47 48  2  0
 13  5  1  0
 46 15  1  0
 47 13  1  0
 31 24  1  0
 41 33  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  6 52  1  0
  9 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 36 68  1  0
 36 69  1  0
 36 70  1  0
 37 71  1  0
 39 72  1  0
 40 73  1  0
 45 74  1  0
 45 75  1  0
 45 76  1  0
M  END


  Mrv1652307012119533D          

 76 80  0  0  0  0            999 V2000
   -7.5560    0.9361    1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9780    0.2710    0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467   -0.3229    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615   -0.2852    1.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802   -1.0172   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308   -1.0263   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241   -1.6625   -2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369   -1.6799   -3.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -2.2859   -2.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -2.2722   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -2.9103   -1.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -3.6613   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -1.6359   -0.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8368   -2.6926    0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -2.4097    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -3.1432    2.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -2.6588    3.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -3.4295    4.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -1.4547    3.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -0.7378    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    0.4692    1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    0.6111    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -0.4434    0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    1.8882    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    3.1143    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    3.2479    1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    4.2770    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    4.2440   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    5.4697   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    3.0067   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    1.8698    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    0.6362   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    0.4137   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    0.2644   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    0.3460    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4471    0.1943    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762    0.0377   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215   -0.0374   -2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4925   -0.2646   -3.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    0.1086   -3.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    0.3365   -2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4970   -3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.4377   -4.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    0.7218   -2.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    0.8824   -2.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -1.2191    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.6636    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    0.4188   -0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9097    1.9251    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7669    1.0297    2.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4415    0.4116    2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9228   -0.5308   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -2.7837   -3.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885   -4.4681   -2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -4.1218   -2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -3.0010   -3.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473   -4.0787    2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -3.8624    4.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -2.7843    5.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -4.2912    4.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -1.0429    3.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    2.5799    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    5.2515    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    5.2355   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    6.2674   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    5.8984    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    2.9884   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768   -0.7194    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204    0.0064    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.1005    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224   -0.0815   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3901   -0.3811   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    0.0507   -4.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    1.2287   -4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    1.5413   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -0.1543   -3.0518 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
  3  5  1  0  0  0  0
  5  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  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  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 20 46  2  0  0  0  0
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 13  5  1  0  0  0  0
 46 15  1  0  0  0  0
 47 13  1  0  0  0  0
 31 24  1  0  0  0  0
 41 33  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
  6 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
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 18 60  1  0  0  0  0
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 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
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 30 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 37 71  1  0  0  0  0
 39 72  1  0  0  0  0
 40 73  1  0  0  0  0
 45 74  1  0  0  0  0
 45 75  1  0  0  0  0
 45 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007951

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C(OC2=C([H])C(=C([H])C(O[H])=C2C(=O)OC2=C3C(O[C@@]4(C3=O)C(OC([H])([H])[H])=C([H])C(=O)C([H])=C4C(=O)OC([H])([H])[H])=C([H])C(=C2[H])C([H])([H])[H])C([H])([H])[H])C(=C1[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O14/c1-15-7-21(37)27(22(8-15)46-29-19(31(39)44-5)11-17(35)13-25(29)42-3)33(41)47-23-9-16(2)10-24-28(23)30(38)34(48-24)20(32(40)45-6)12-18(36)14-26(34)43-4/h7-14,35,37H,1-6H3/t34-/m1/s1

> <INCHI_KEY>
GNHQZFDQZNRWBS-UUWRZZSWSA-N

> <FORMULA>
C34H28O14

> <MOLECULAR_WEIGHT>
660.584

> <EXACT_MASS>
660.147905582

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
64.62656104966783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-4-{2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoyloxy}-2'-methoxy-6-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
5.563715125999998

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.565347834597562

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.893157765216767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7223390539862122

> <JCHEM_POLAR_SURFACE_AREA>
190.42

> <JCHEM_REFRACTIVITY>
167.92710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-4-{2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoyloxy}-2'-methoxy-6-methyl-3,4'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
   -7.5560    0.9361    1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9780    0.2710    0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467   -0.3229    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615   -0.2852    1.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802   -1.0172   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308   -1.0263   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241   -1.6625   -2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369   -1.6799   -3.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -2.2859   -2.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -2.2722   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -2.9103   -1.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -3.6613   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -1.6359   -0.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8368   -2.6926    0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -2.4097    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -3.1432    2.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -2.6588    3.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -3.4295    4.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -1.4547    3.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -0.7378    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    0.4692    1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    0.6111    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -0.4434    0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    1.8882    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    3.1143    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    3.2479    1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    4.2770    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    4.2440   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    5.4697   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    3.0067   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    1.8698    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    0.6362   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    0.4137   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    0.2644   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    0.3460    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4471    0.1943    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762    0.0377   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215   -0.0374   -2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4925   -0.2646   -3.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    0.1086   -3.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    0.3365   -2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4970   -3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.4377   -4.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    0.7218   -2.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    0.8824   -2.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -1.2191    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.6636    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    0.4188   -0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9097    1.9251    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7669    1.0297    2.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4415    0.4116    2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9228   -0.5308   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -2.7837   -3.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885   -4.4681   -2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -4.1218   -2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -3.0010   -3.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473   -4.0787    2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -3.8624    4.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -2.7843    5.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -4.2912    4.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -1.0429    3.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    2.5799    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    5.2515    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    5.2355   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    6.2674   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    5.8984    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    2.9884   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768   -0.7194    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204    0.0064    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.1005    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224   -0.0815   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3901   -0.3811   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    0.0507   -4.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    1.2287   -4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    1.5413   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -0.1543   -3.0518 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
  3  5  1  0
  5  6  2  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  1  1
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 20 46  2  0
 46 47  1  0
 47 48  2  0
 13  5  1  0
 46 15  1  0
 47 13  1  0
 31 24  1  0
 41 33  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  6 52  1  0
  9 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 36 68  1  0
 36 69  1  0
 36 70  1  0
 37 71  1  0
 39 72  1  0
 40 73  1  0
 45 74  1  0
 45 75  1  0
 45 76  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      -7.556   0.936   1.942  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.978   0.271   0.844  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.747  -0.323   0.848  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.061  -0.285   1.897  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.180  -1.017  -0.347  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.931  -1.026  -1.406  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.524  -1.663  -2.655  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.237  -1.680  -3.686  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.208  -2.286  -2.615  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.465  -2.272  -1.552  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.204  -2.910  -1.632  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.905  -3.661  -2.778  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.863  -1.636  -0.288  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.837  -2.693   0.677  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.863  -2.410   1.604  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.441  -3.143   2.735  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.433  -2.659   3.532  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.985  -3.430   4.724  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.800  -1.455   3.269  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.208  -0.738   2.170  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.629   0.469   1.839  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.528   0.611   1.119  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.096  -0.443   0.736  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.165   1.888   0.754  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.658   3.114   1.103  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.499   3.248   1.820  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.346   4.277   0.714  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.513   4.244  -0.005  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.239   5.470  -0.415  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.013   3.007  -0.350  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.355   1.870   0.021  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.871   0.636  -0.332  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.011   0.414  -1.029  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.211   0.264  -0.361  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.224   0.346   1.016  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.447   0.194   1.698  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.376   0.038  -1.057  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.322  -0.037  -2.445  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.492  -0.265  -3.139  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.133   0.109  -3.140  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.977   0.337  -2.396  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.699   0.497  -3.072  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.598   0.438  -4.338  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.530   0.722  -2.368  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.270   0.882  -2.997  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.225  -1.219   1.357  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.824  -0.664   0.168  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.528   0.419  -0.371  0.00  0.00           O+0
HETATM   49  H   UNK     0      -7.910   1.925   1.583  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.767   1.030   2.729  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.441   0.412   2.359  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.923  -0.531  -1.363  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.868  -2.784  -3.557  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.688  -4.468  -2.838  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.897  -4.122  -2.646  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.871  -3.001  -3.645  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.947  -4.079   2.923  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.023  -3.862   4.527  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.870  -2.784   5.628  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.654  -4.291   4.926  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.007  -1.043   3.871  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.096   2.580   2.167  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.951   5.252   0.987  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.868   5.236  -1.299  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.524   6.267  -0.734  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.838   5.898   0.414  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.951   2.988  -0.927  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.977  -0.719   1.359  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.220   0.006   2.787  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.082   1.101   1.635  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.322  -0.082  -0.546  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.390  -0.381  -2.702  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.090   0.051  -4.204  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.348   1.229  -4.046  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.418   1.541  -2.468  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.170  -0.154  -3.052  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7   52                                                  
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    5   47                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   46                                                  
CONECT   16   15   17   57                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   58   59   60                                             
CONECT   19   17   20   61                                                  
CONECT   20   19   21   46                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   62                                                       
CONECT   27   25   28   63                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   64   65   66                                             
CONECT   30   28   31   67                                                  
CONECT   31   30   32   24                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   68   69   70                                             
CONECT   37   34   38   71                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   72                                                       
CONECT   40   38   41   73                                                  
CONECT   41   40   42   33                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   74   75   76                                             
CONECT   46   20   47   15                                                  
CONECT   47   46   48   13                                                  
CONECT   48   47                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    6                                                            
CONECT   53    9                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   36                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   45                                                            
CONECT   75   45                                                            
CONECT   76   45                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
   -7.5560    0.9361    1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9780    0.2710    0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467   -0.3229    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615   -0.2852    1.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802   -1.0172   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308   -1.0263   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241   -1.6625   -2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369   -1.6799   -3.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -2.2859   -2.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -2.2722   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -2.9103   -1.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -3.6613   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -1.6359   -0.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8368   -2.6926    0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -2.4097    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -3.1432    2.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -2.6588    3.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -3.4295    4.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -1.4547    3.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -0.7378    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    0.4692    1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    0.6111    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -0.4434    0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    1.8882    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    3.1143    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    3.2479    1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    4.2770    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    4.2440   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    5.4697   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    3.0067   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    1.8698    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    0.6362   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    0.4137   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    0.2644   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    0.3460    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4471    0.1943    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762    0.0377   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215   -0.0374   -2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4925   -0.2646   -3.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    0.1086   -3.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    0.3365   -2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4970   -3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.4377   -4.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8705   -3.0010   -3.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0229   -3.8624    4.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -2.7843    5.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -4.2912    4.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -1.0429    3.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    2.5799    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    5.2515    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    5.2355   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    6.2674   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    5.8984    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    2.9884   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768   -0.7194    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204    0.0064    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.1005    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224   -0.0815   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3901   -0.3811   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    0.0507   -4.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    1.2287   -4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    1.5413   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -0.1543   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (2R)-4-{2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoyloxy}-6'-methoxy-6-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylic acid	Generator

Chemical Formula

C₃₄H₂₈O₁₄

Average Mass

660.5840 Da

Monoisotopic Mass

660.14791 Da

IUPAC Name

methyl (2R)-4-{2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoyloxy}-2'-methoxy-6-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate

Traditional Name

methyl (2R)-4-{2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoyloxy}-2'-methoxy-6-methyl-3,4'-dioxospiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(O)=CC(OC)=C1OC1=CC(C)=CC(O)=C1C(=O)OC1=CC(C)=CC2=C1C(=O)[C@]1(O2)C(OC)=CC(=O)C=C1C(=O)OC

InChI Identifier

InChI=1S/C34H28O14/c1-15-7-21(37)27(22(8-15)46-29-19(31(39)44-5)11-17(35)13-25(29)42-3)33(41)47-23-9-16(2)10-24-28(23)30(38)34(48-24)20(32(40)45-6)12-18(36)14-26(34)43-4/h7-14,35,37H,1-6H3/t34-/m1/s1

InChI Key

GNHQZFDQZNRWBS-UUWRZZSWSA-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
Geomyces	NPAtlas	18720971

Species Where Detected

Species Name	Source	Reference
Geomyces sp.	KNApSAcK Database	22123792

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	3.81	ALOGPS
logP	5.56	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.89	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	190.42 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	167.93 m³·mol⁻¹	ChemAxon
Polarizability	64.63 Å³	ChemAxon
Number of Rings	5	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

NPA015596

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039263

Chemspider ID

24712973

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25111485

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Geomycin C (NP0007951)

MOL for NP0007951 (Geomycin C)

3D MOL for NP0007951 (Geomycin C)

3D SDF for NP0007951 (Geomycin C)

3D-SDF for NP0007951 (Geomycin C)

PDB for NP0007951 (Geomycin C)

3D PDB for NP0007951 (Geomycin C)

SMILES for NP0007951 (Geomycin C)

INCHI for NP0007951 (Geomycin C)

Structure for NP0007951 (Geomycin C)

3D Structure for NP0007951 (Geomycin C)