NP-MRD: Showing NP-Card for Fradimycin B (NP0011301)

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Record Information

Version

1.0

Created at

2021-01-05 21:02:27 UTC

Updated at

2021-07-15 17:08:32 UTC

NP-MRD ID

NP0011301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fradimycin B

Provided By

NPAtlas

Description

Fradimycin B is found in Streptomyces fradiae. It was first documented in 2012 (PMID: 23203266). Based on a literature review very few articles have been published on Fradimycin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121373D          

 90 95  0  0  0  0            999 V2000
   11.9778   -0.8444    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5465   -0.7635   -0.4127 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6350   -0.7479   -1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4756    0.2473   -2.1984 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6504   -0.2227   -3.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3907    1.3941   -1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4446    2.4342   -2.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    1.3112   -0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1834    0.7501   -2.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8345    0.5097   -0.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.7280    0.3250    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    0.2553    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6025    0.1474    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339    0.0780    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -0.0269    2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -0.0980    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -0.1940    4.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
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   11.1656    1.3599   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7570    0.4696   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902    0.2852    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6861    0.2917   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869    0.1112    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    0.1130    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -0.0579    3.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.2084    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119    1.1888    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8462   -0.8741    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -1.4877    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -2.7968    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7285   -3.5091    1.4400 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
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  6  8  1  0
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 10  2  1  0
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 51 87  1  6
 52 88  1  0
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 52 90  1  0
M  END


  Mrv1652307012121373D          

 90 95  0  0  0  0            999 V2000
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   11.5465   -0.7635   -0.4127 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6350   -0.7479   -1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4756    0.2473   -2.1984 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6504   -0.2227   -3.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3907    1.3941   -1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4446    2.4342   -2.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    1.3112   -0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8345    0.5097   -0.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3638    0.4344   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280    0.3250    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 52 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])[H])C2=C([H])C([H])=C3C(=O)C4=C5C(=O)[C@]([H])(O[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C5=C(O[H])C([H])=C4C(=O)C3=C2O[H])[C@@]([H])(O1)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H38O14/c1-17-24(50-27(40)10-8-6-5-7-9-25-18(2)51-38(4,52-25)36(46)47)13-14-26(49-17)19-11-12-20-30(31(19)41)33(43)21-15-23(39)22-16-37(3,48)35(45)34(44)29(22)28(21)32(20)42/h5-12,15,17-18,24-26,35,39,41,45,48H,13-14,16H2,1-4H3,(H,46,47)/b6-5+,9-7+,10-8+/t17-,18+,24+,25+,26-,35+,37+,38+/m1/s1

> <INCHI_KEY>
SBGGQXGOQWLPLU-JSBUERMESA-N

> <FORMULA>
C38H38O14

> <MOLECULAR_WEIGHT>
718.708

> <EXACT_MASS>
718.226155904

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
76.31299929474756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5S)-2,4-dimethyl-5-[(1E,3E,5E)-7-{[(2R,3S,6R)-2-methyl-6-[(2R,3S)-2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydrotetraphen-9-yl]oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-1,3-dioxolane-2-carboxylic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.579960401666665

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.501763667914387

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.473130499779178

> <JCHEM_PKA_STRONGEST_BASIC>
-3.390561289954622

> <JCHEM_POLAR_SURFACE_AREA>
223.41999999999996

> <JCHEM_REFRACTIVITY>
185.82650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5S)-2,4-dimethyl-5-[(1E,3E,5E)-7-{[(2R,3S,6R)-2-methyl-6-[(2R,3S)-2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-1,3-dioxolane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
   11.9778   -0.8444    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5465   -0.7635   -0.4127 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6350   -0.7479   -1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4756    0.2473   -2.1984 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6504   -0.2227   -3.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3907    1.3941   -1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4446    2.4342   -2.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    1.3112   -0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1834    0.7501   -2.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8345    0.5097   -0.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3638    0.4344   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280    0.3250    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    0.2553    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6025    0.1474    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339    0.0780    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -0.0269    2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -0.0980    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -0.1940    4.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -0.0633    1.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1332    2.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1429    1.0561    1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    0.7799   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -0.4179   -0.1919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5457   -0.0239   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    1.2399    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    1.5692    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765    0.6206   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881   -0.6717   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -0.9935   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -2.2319   -0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8863   -1.6651   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889   -2.8406   -1.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3031   -1.3119   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2446   -2.2595   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5725   -1.9685   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5092   -2.9681   -1.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9841   -0.6560   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0148    0.3151   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6880    0.0090   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6985    1.0128   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9437    2.1786    0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4482    1.6925   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7884    2.6512   -0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8217    1.8173    0.2551 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8874    1.2068    1.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7265    1.0978   -0.7499 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1713    1.3774   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4808    1.7394   -1.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4145   -0.3439   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -1.3290    0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -1.3631    1.2832 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6297   -2.6292    2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0923   -1.0074    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109    0.1240    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4375   -1.6619    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391   -1.6002   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9923   -1.2943   -3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7213   -0.1757   -4.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4466    0.3914   -4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6107    2.1064   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1656    1.3599   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7570    0.4696   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902    0.2852    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6861    0.2917   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869    0.1112    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    0.1130    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -0.0579    3.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.2084    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119    1.1888    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    1.9881    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    1.6447   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    0.5063   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -0.9541   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    2.0438    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614    2.5781    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -3.0652   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9177   -3.2869   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4801   -2.7287   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1474    2.8758    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9912    1.8986    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3193    2.4966   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3761    1.0352    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8721    0.9606   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5758    2.0819   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8937   -0.8270   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8462   -0.8741    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -1.4877    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -2.7968    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -2.4976    2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -3.5091    1.4400 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
  4  6  1  1
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 38 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  6
 46 49  1  0
 23 50  1  0
 50 51  1  0
 51 52  1  0
 10  2  1  0
 51 20  1  0
 29 24  1  0
 39 33  1  0
 40 27  1  0
 49 37  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  6
  5 57  1  0
  5 58  1  0
  5 59  1  0
  8 60  1  0
 10 61  1  1
 11 62  1  0
 12 63  1  0
 13 64  1  0
 14 65  1  0
 15 66  1  0
 16 67  1  0
 20 68  1  1
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  6
 25 74  1  0
 26 75  1  0
 30 76  1  0
 34 77  1  0
 36 78  1  0
 44 79  1  1
 45 80  1  0
 47 81  1  0
 47 82  1  0
 47 83  1  0
 48 84  1  0
 49 85  1  0
 49 86  1  0
 51 87  1  6
 52 88  1  0
 52 89  1  0
 52 90  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      11.978  -0.844   1.040  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.547  -0.764  -0.413  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.635  -0.748  -1.272  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.476   0.247  -2.198  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.650  -0.223  -3.619  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.391   1.394  -1.909  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.445   2.434  -2.599  0.00  0.00           O+0
HETATM    8  O   UNK     0      14.232   1.311  -0.814  0.00  0.00           O+0
HETATM    9  O   UNK     0      11.183   0.750  -2.053  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.835   0.510  -0.725  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.364   0.434  -0.604  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.728   0.325   0.545  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.257   0.255   0.587  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.603   0.147   1.732  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.134   0.078   1.773  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.479  -0.027   2.910  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.028  -0.098   2.992  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.483  -0.194   4.114  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.227  -0.063   1.870  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.818  -0.133   2.012  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.143   1.056   1.375  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.254   0.780  -0.050  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.121  -0.418  -0.192  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.546  -0.024  -0.186  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.986   1.240   0.078  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.348   1.569   0.067  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.277   0.621  -0.211  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.888  -0.672  -0.484  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.542  -0.994  -0.473  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.060  -2.232  -0.728  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.886  -1.665  -0.785  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.589  -2.841  -1.035  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.303  -1.312  -0.804  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.245  -2.260  -1.077  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.572  -1.968  -1.094  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.509  -2.968  -1.374  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.984  -0.656  -0.825  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.015   0.315  -0.546  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.688   0.009  -0.527  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.699   1.013  -0.221  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.944   2.179   0.041  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.448   1.692  -0.356  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.788   2.651  -0.658  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.822   1.817   0.255  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.887   1.207   1.504  0.00  0.00           O+0
HETATM   46  C   UNK     0     -11.726   1.098  -0.750  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.171   1.377  -0.392  0.00  0.00           C+0
HETATM   48  O   UNK     0     -11.481   1.739  -1.974  0.00  0.00           O+0
HETATM   49  C   UNK     0     -11.415  -0.344  -0.821  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.931  -1.329   0.847  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.375  -1.363   1.283  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.630  -2.629   2.103  0.00  0.00           C+0
HETATM   53  H   UNK     0      13.092  -1.007   1.097  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.711   0.124   1.513  0.00  0.00           H+0
HETATM   55  H   UNK     0      11.438  -1.662   1.535  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.839  -1.600  -0.659  0.00  0.00           H+0
HETATM   57  H   UNK     0      12.992  -1.294  -3.642  0.00  0.00           H+0
HETATM   58  H   UNK     0      11.721  -0.176  -4.216  0.00  0.00           H+0
HETATM   59  H   UNK     0      13.447   0.391  -4.098  0.00  0.00           H+0
HETATM   60  H   UNK     0      14.611   2.106  -0.324  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.166   1.360  -0.064  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.757   0.470  -1.487  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.290   0.285   1.460  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.686   0.292  -0.326  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.187   0.111   2.636  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.559   0.113   0.859  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.083  -0.058   3.810  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.547  -0.208   3.088  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.812   1.189   1.956  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.701   1.988   1.499  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.613   1.645  -0.600  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.723   0.506  -0.565  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.927  -0.954  -1.139  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.291   2.044   0.312  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.661   2.578   0.281  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.481  -3.065  -0.947  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.918  -3.287  -1.290  0.00  0.00           H+0
HETATM   78  H   UNK     0     -11.480  -2.729  -1.367  0.00  0.00           H+0
HETATM   79  H   UNK     0     -11.147   2.876   0.261  0.00  0.00           H+0
HETATM   80  H   UNK     0     -10.991   1.899   2.201  0.00  0.00           H+0
HETATM   81  H   UNK     0     -13.319   2.497  -0.426  0.00  0.00           H+0
HETATM   82  H   UNK     0     -13.376   1.035   0.640  0.00  0.00           H+0
HETATM   83  H   UNK     0     -13.872   0.961  -1.114  0.00  0.00           H+0
HETATM   84  H   UNK     0     -10.576   2.082  -2.052  0.00  0.00           H+0
HETATM   85  H   UNK     0     -11.894  -0.827  -1.721  0.00  0.00           H+0
HETATM   86  H   UNK     0     -11.846  -0.874   0.073  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.028  -1.488   0.369  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.204  -2.797   2.834  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.589  -2.498   2.622  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.729  -3.509   1.440  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   10   56                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6    9                                             
CONECT    5    4   57   58   59                                             
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   60                                                       
CONECT    9    4   10                                                       
CONECT   10    9   11    2   61                                             
CONECT   11   10   12   62                                                  
CONECT   12   11   13   63                                                  
CONECT   13   12   14   64                                                  
CONECT   14   13   15   65                                                  
CONECT   15   14   16   66                                                  
CONECT   16   15   17   67                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   51   68                                             
CONECT   21   20   22   69   70                                             
CONECT   22   21   23   71   72                                             
CONECT   23   22   24   50   73                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26   74                                                  
CONECT   26   25   27   75                                                  
CONECT   27   26   28   40                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30   24                                                  
CONECT   30   29   76                                                       
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35   77                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   78                                                       
CONECT   37   35   38   49                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   33                                                  
CONECT   40   39   41   27                                                  
CONECT   41   40                                                            
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46   79                                             
CONECT   45   44   80                                                       
CONECT   46   44   47   48   49                                             
CONECT   47   46   81   82   83                                             
CONECT   48   46   84                                                       
CONECT   49   46   37   85   86                                             
CONECT   50   23   51                                                       
CONECT   51   50   52   20   87                                             
CONECT   52   51   88   89   90                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    8                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   30                                                            
CONECT   77   34                                                            
CONECT   78   36                                                            
CONECT   79   44                                                            
CONECT   80   45                                                            
CONECT   81   47                                                            
CONECT   82   47                                                            
CONECT   83   47                                                            
CONECT   84   48                                                            
CONECT   85   49                                                            
CONECT   86   49                                                            
CONECT   87   51                                                            
CONECT   88   52                                                            
CONECT   89   52                                                            
CONECT   90   52                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  190    0
END

RDKit          3D

90 95  0  0  0  0  0  0  0  0999 V2000
   11.9778   -0.8444    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5465   -0.7635   -0.4127 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6350   -0.7479   -1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4756    0.2473   -2.1984 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6504   -0.2227   -3.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3907    1.3941   -1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4446    2.4342   -2.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    1.3112   -0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1834    0.7501   -2.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8345    0.5097   -0.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3638    0.4344   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280    0.3250    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    0.2553    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6025    0.1474    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339    0.0780    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0276   -0.0980    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8176   -0.1332    2.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1429    1.0561    1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5889   -2.8406   -1.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3031   -1.3119   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2446   -2.2595   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5725   -1.9685   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5092   -2.9681   -1.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9841   -0.6560   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0148    0.3151   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6880    0.0090   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6985    1.0128   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9437    2.1786    0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4482    1.6925   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7884    2.6512   -0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8217    1.8173    0.2551 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8874    1.2068    1.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7265    1.0978   -0.7499 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1713    1.3774   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4808    1.7394   -1.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4145   -0.3439   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -1.3290    0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -1.3631    1.2832 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6297   -2.6292    2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0923   -1.0074    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109    0.1240    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4375   -1.6619    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391   -1.6002   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9923   -1.2943   -3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7213   -0.1757   -4.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4466    0.3914   -4.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6107    2.1064   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1656    1.3599   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7570    0.4696   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902    0.2852    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6861    0.2917   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869    0.1112    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    0.1130    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -0.0579    3.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.2084    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119    1.1888    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    1.9881    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    1.6447   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    0.5063   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -0.9541   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    2.0438    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614    2.5781    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -3.0652   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9177   -3.2869   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8462   -0.8741    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -1.4877    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -2.7968    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -2.4976    2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -3.5091    1.4400 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
  4  6  1  1
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 38 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  6
 46 49  1  0
 23 50  1  0
 50 51  1  0
 51 52  1  0
 10  2  1  0
 51 20  1  0
 29 24  1  0
 39 33  1  0
 40 27  1  0
 49 37  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  6
  5 57  1  0
  5 58  1  0
  5 59  1  0
  8 60  1  0
 10 61  1  1
 11 62  1  0
 12 63  1  0
 13 64  1  0
 14 65  1  0
 15 66  1  0
 16 67  1  0
 20 68  1  1
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  6
 25 74  1  0
 26 75  1  0
 30 76  1  0
 34 77  1  0
 36 78  1  0
 44 79  1  1
 45 80  1  0
 47 81  1  0
 47 82  1  0
 47 83  1  0
 48 84  1  0
 49 85  1  0
 49 86  1  0
 51 87  1  6
 52 88  1  0
 52 89  1  0
 52 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,4S,5S)-2,4-Dimethyl-5-[(1E,3E,5E)-7-{[(2R,3S,6R)-2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydrotetraphen-9-yl)oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-1,3-dioxolane-2-carboxylate	Generator

Chemical Formula

C₃₈H₃₈O₁₄

Average Mass

718.7080 Da

Monoisotopic Mass

718.22616 Da

IUPAC Name

(2S,4S,5S)-2,4-dimethyl-5-[(1E,3E,5E)-7-{[(2R,3S,6R)-2-methyl-6-[(2R,3S)-2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydrotetraphen-9-yl]oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-1,3-dioxolane-2-carboxylic acid

Traditional Name

(2S,4S,5S)-2,4-dimethyl-5-[(1E,3E,5E)-7-{[(2R,3S,6R)-2-methyl-6-[(2R,3S)-2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]oxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-1,3-dioxolane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@](C)(O[C@H]1\C=C\C=C\C=C\C(=O)O[C@H]1CC[C@@H](O[C@@H]1C)C1=C(O)C2=C(C=C1)C(=O)C1=C3C(=O)C(O)C(C)(O)CC3=C(O)C=C1C2=O)C(O)=O

InChI Identifier

InChI=1S/C38H38O14/c1-17-24(50-27(40)10-8-6-5-7-9-25-18(2)51-38(4,52-25)36(46)47)13-14-26(49-17)19-11-12-20-30(31(19)41)33(43)21-15-23(39)22-16-37(3,48)35(45)34(44)29(22)28(21)32(20)42/h5-12,15,17-18,24-26,35,39,41,45,48H,13-14,16H2,1-4H3,(H,46,47)/b6-5+,9-7+,10-8+/t17-,18+,24+,25+,26-,35?,37?,38+/m1/s1

InChI Key

SBGGQXGOQWLPLU-JSBUERMESA-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 fradiae	NPAtlas	23203266

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	3.44	ALOGPS
logP	4.58	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	223.42 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	185.83 m³·mol⁻¹	ChemAxon
Polarizability	76.31 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

NPA003114

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29215266

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583963

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xin W, Ye X, Yu S, Lian XY, Zhang Z: New capoamycin-type antibiotics and polyene acids from marine Streptomyces fradiae PTZ0025. Mar Drugs. 2012 Oct 29;10(11):2388-402. doi: 10.3390/md10112388. [PubMed:23203266 ]

Showing NP-Card for Fradimycin B (NP0011301)

MOL for NP0011301 (Fradimycin B)

3D MOL for NP0011301 (Fradimycin B)

3D SDF for NP0011301 (Fradimycin B)

3D-SDF for NP0011301 (Fradimycin B)

PDB for NP0011301 (Fradimycin B)

3D PDB for NP0011301 (Fradimycin B)

SMILES for NP0011301 (Fradimycin B)

INCHI for NP0011301 (Fradimycin B)

Structure for NP0011301 (Fradimycin B)

3D Structure for NP0011301 (Fradimycin B)