NP-MRD: Showing NP-Card for FR901464 (NP0023378)

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Record Information

Version

2.0

Created at

2021-01-06 08:27:53 UTC

Updated at

2021-07-15 17:41:35 UTC

NP-MRD ID

NP0023378

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FR901464

Provided By

NPAtlas

Description

FR901464 is found in Pseudomonas. FR901464 was first documented in 1996 (PMID: 9031664). Based on a literature review very few articles have been published on SCHEMBL12364411.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108173D          

 77 79  0  0  0  0            999 V2000
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    9.0577    3.6392   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
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  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  1
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 16 34  1  0
 34 35  1  0
 35 36  1  0
 35 12  1  0
 32 23  1  0
 31 29  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  6
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
 11 46  1  0
 12 47  1  6
 13 48  1  0
 13 49  1  0
 14 50  1  6
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  6
 17 55  1  0
 17 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  1
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 32 72  1  6
 33 73  1  0
 35 74  1  6
 36 75  1  0
 36 76  1  0
 36 77  1  0
M  END


  Mrv1652307042108173D          

 77 79  0  0  0  0            999 V2000
   10.2364    4.5294   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0577    3.6392   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    4.1499   -0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695    2.3036   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685    1.5072   -0.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2490    0.4602   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866    0.8572    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986    0.2865    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    0.2420    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    0.7505   -0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -0.4266    1.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.5527    0.6372 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0504   -0.4003    1.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7879   -0.9970    1.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4010   -2.1985    1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -1.1688   -0.4544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3201   -1.6799   -1.1138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4385   -0.7879   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -0.7477   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -2.6004   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -0.7097   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    0.5404   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9494    0.6228    0.1160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6133   -0.5480   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9549   -0.5658    0.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6352   -1.1220   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1977   -1.5410    1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6164    0.6815    0.5442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9564    1.9520    0.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4052    3.2729    0.4303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5263    2.7215    1.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6843    1.7113   -0.6678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0682    1.2701   -1.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -2.0403   -0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -1.8948   -0.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3240   -3.0688    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0171    4.1096    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6500    4.6530   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9992    5.5292   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1553    2.1713   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   -0.4757   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    0.8346   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3352    0.2492   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7534    0.8272    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785   -0.1933    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222   -0.8814    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    0.2007   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.6587    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -0.9412    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.2126    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -2.4047    2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -3.1298    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -2.0630    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -0.1493   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -2.7573   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -1.6913   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.3436   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -2.7013   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.7640   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -2.5779    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -1.5131   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    1.3527   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1209    0.8815    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8849   -1.4970   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2622   -0.3330   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2994   -1.9706   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947   -2.3161    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6446    0.7038    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8591    0.6537    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4198    3.4419    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9990    4.1429   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744    2.6257   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3432    0.8329   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.8214   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -2.7941    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -3.8616    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -3.6103    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 12  1  0  0  0  0
 32 23  1  0  0  0  0
 31 29  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  5 40  1  6  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  6  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  6  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  6  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  1  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 32 72  1  6  0  0  0
 33 73  1  0  0  0  0
 35 74  1  6  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023378

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]([H])(O[C@](O[H])(C([H])([H])[H])C([H])([H])[C@@]11OC1([H])[H])C(\[H])=C(/[H])\C(=C(\[H])C([H])([H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C(\[H])=C(\[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO8/c1-16(8-11-23-25(31)27(15-33-27)14-26(6,32)36-23)7-10-22-17(2)13-21(19(4)35-22)28-24(30)12-9-18(3)34-20(5)29/h7-9,11-12,17-19,21-23,25,31-32H,10,13-15H2,1-6H3,(H,28,30)/b11-8+,12-9-,16-7+/t17-,18-,19+,21+,22-,23-,25+,26+,27-/m0/s1

> <INCHI_KEY>
PJKVJJDQXZARCA-LBPFJSCKSA-N

> <FORMULA>
C27H41NO8

> <MOLECULAR_WEIGHT>
507.624

> <EXACT_MASS>
507.283217284

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.11065266527021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3Z)-4-{[(2R,3R,5S,6S)-6-[(4E)-5-[(3S,4R,5S,7R)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]carbamoyl}but-3-en-2-yl acetate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
1.8897117036666655

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.998890239821684

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.128420760315798

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14056873555754523

> <JCHEM_POLAR_SURFACE_AREA>
126.85000000000002

> <JCHEM_REFRACTIVITY>
135.36330000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3Z)-4-{[(2R,3R,5S,6S)-6-[(4E)-5-[(3S,4R,5S,7R)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]carbamoyl}but-3-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
   10.2364    4.5294   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0577    3.6392   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    4.1499   -0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695    2.3036   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685    1.5072   -0.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2490    0.4602   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866    0.8572    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986    0.2865    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    0.2420    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    0.7505   -0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -0.4266    1.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.5527    0.6372 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0504   -0.4003    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -0.9970    1.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4010   -2.1985    1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -1.1688   -0.4544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3201   -1.6799   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.7879   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -0.7477   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -2.6004   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -0.7097   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    0.5404   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9494    0.6228    0.1160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6133   -0.5480   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9549   -0.5658    0.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6352   -1.1220   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1977   -1.5410    1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6164    0.6815    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9564    1.9520    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4052    3.2729    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5263    2.7215    1.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6843    1.7113   -0.6678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0682    1.2701   -1.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -2.0403   -0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -1.8948   -0.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3240   -3.0688    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0171    4.1096    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6500    4.6530   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9992    5.5292   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1553    2.1713   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   -0.4757   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    0.8346   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3352    0.2492   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7534    0.8272    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785   -0.1933    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222   -0.8814    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    0.2007   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.6587    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -0.9412    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.2126    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -2.4047    2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -3.1298    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -2.0630    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -0.1493   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -2.7573   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -1.6913   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.3436   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -2.7013   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.7640   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -2.5779    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -1.5131   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    1.3527   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1209    0.8815    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8849   -1.4970   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2622   -0.3330   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2994   -1.9706   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947   -2.3161    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6446    0.7038    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8591    0.6537    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4198    3.4419    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9990    4.1429   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744    2.6257   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3432    0.8329   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.8214   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -2.7941    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -3.8616    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -3.6103    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  1
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 16 34  1  0
 34 35  1  0
 35 36  1  0
 35 12  1  0
 32 23  1  0
 31 29  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  6
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
 11 46  1  0
 12 47  1  6
 13 48  1  0
 13 49  1  0
 14 50  1  6
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  6
 17 55  1  0
 17 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  1
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 32 72  1  6
 33 73  1  0
 35 74  1  6
 36 75  1  0
 36 76  1  0
 36 77  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      10.236   4.529  -0.528  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.058   3.639  -0.528  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.927   4.150  -0.832  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.169   2.304  -0.213  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.968   1.507  -0.235  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.249   0.460  -1.317  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.887   0.857   1.077  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.799   0.287   1.507  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.578   0.242   0.743  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.398   0.751  -0.397  0.00  0.00           O+0
HETATM   11  N   UNK     0       4.449  -0.427   1.283  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.160  -0.553   0.637  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.050  -0.400   1.618  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.788  -0.997   1.007  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.401  -2.199   1.792  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.923  -1.169  -0.454  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.320  -1.680  -1.114  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.438  -0.788  -0.905  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.602  -0.748  -0.627  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.605  -2.600  -0.513  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.973  -0.710  -0.300  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.546   0.540  -0.218  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.949   0.623   0.116  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.613  -0.548  -0.103  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.955  -0.566   0.103  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.635  -1.122  -1.149  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.198  -1.541   1.101  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.616   0.682   0.544  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.956   1.952   0.126  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.405   3.273   0.430  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.526   2.721   1.351  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.684   1.711  -0.668  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.068   1.270  -1.929  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.961  -2.040  -0.807  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.106  -1.895  -0.088  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.324  -3.069   0.803  0.00  0.00           C+0
HETATM   37  H   UNK     0      11.017   4.110   0.150  0.00  0.00           H+0
HETATM   38  H   UNK     0      10.650   4.653  -1.565  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.999   5.529  -0.155  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.155   2.171  -0.507  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.688  -0.476  -1.130  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.938   0.835  -2.308  0.00  0.00           H+0
HETATM   43  H   UNK     0       9.335   0.249  -1.379  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.753   0.827   1.771  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.779  -0.193   2.510  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.522  -0.881   2.232  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.094   0.201  -0.152  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.941   0.659   1.900  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.306  -0.941   2.561  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.008  -0.213   1.169  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.124  -2.405   2.622  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.322  -3.130   1.210  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.581  -2.063   2.303  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.132  -0.149  -0.888  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.488  -2.757  -0.877  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.091  -1.691  -2.229  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.092   0.344  -1.058  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.661  -2.701  -0.469  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.254  -2.764  -1.500  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.053  -2.578   0.375  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.632  -1.513  -0.107  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.878   1.353  -0.410  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.121   0.882   1.210  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.885  -1.497  -1.873  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.262  -0.333  -1.614  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.299  -1.971  -0.932  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.595  -2.316   0.919  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.645   0.704   0.072  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.859   0.654   1.643  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.420   3.442   0.820  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.999   4.143  -0.117  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.074   2.626  -0.760  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.343   0.833  -2.440  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.950  -1.821  -0.837  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.368  -2.794   1.888  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.551  -3.862   0.722  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.276  -3.610   0.511  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   40                                             
CONECT    6    5   41   42   43                                             
CONECT    7    5    8   44                                                  
CONECT    8    7    9   45                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   46                                                  
CONECT   12   11   13   35   47                                             
CONECT   13   12   14   48   49                                             
CONECT   14   13   15   16   50                                             
CONECT   15   14   51   52   53                                             
CONECT   16   14   17   34   54                                             
CONECT   17   16   18   55   56                                             
CONECT   18   17   19   57                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   58   59   60                                             
CONECT   21   19   22   61                                                  
CONECT   22   21   23   62                                                  
CONECT   23   22   24   32   63                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25   64   65   66                                             
CONECT   27   25   67                                                       
CONECT   28   25   29   68   69                                             
CONECT   29   28   30   32   31                                             
CONECT   30   29   31   70   71                                             
CONECT   31   30   29                                                       
CONECT   32   29   33   23   72                                             
CONECT   33   32   73                                                       
CONECT   34   16   35                                                       
CONECT   35   34   36   12   74                                             
CONECT   36   35   75   76   77                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END

RDKit          3D

77 79  0  0  0  0  0  0  0  0999 V2000
   10.2364    4.5294   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0577    3.6392   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    4.1499   -0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695    2.3036   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685    1.5072   -0.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2490    0.4602   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866    0.8572    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986    0.2865    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    0.2420    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    0.7505   -0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -0.4266    1.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.5527    0.6372 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0504   -0.4003    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -0.9970    1.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4010   -2.1985    1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -1.1688   -0.4544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3201   -1.6799   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.7879   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -0.7477   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -2.6004   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -0.7097   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    0.5404   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9494    0.6228    0.1160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6133   -0.5480   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9549   -0.5658    0.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6352   -1.1220   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1977   -1.5410    1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6164    0.6815    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9564    1.9520    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4052    3.2729    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5263    2.7215    1.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6843    1.7113   -0.6678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0682    1.2701   -1.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -2.0403   -0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -1.8948   -0.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3240   -3.0688    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0171    4.1096    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6883   -0.4757   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7785   -0.1933    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222   -0.8814    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    0.2007   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.6587    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -0.9412    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.2126    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -2.4047    2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -3.1298    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -2.0630    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -0.1493   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -2.7573   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -1.6913   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.3436   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -2.7013   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.7640   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -2.5779    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -1.5131   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    1.3527   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1209    0.8815    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8849   -1.4970   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2622   -0.3330   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2994   -1.9706   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947   -2.3161    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6446    0.7038    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8591    0.6537    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4198    3.4419    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9990    4.1429   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744    2.6257   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3432    0.8329   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.8214   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -2.7941    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -3.8616    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -3.6103    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
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  1 37  1  0
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 36 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2Z)-4-(Acetyloxy)-N-{6-[(2E,4E)-5-{4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl}-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl}pent-2-enimidate	Generator

Chemical Formula

C₂₇H₄₁NO₈

Average Mass

507.6240 Da

Monoisotopic Mass

507.28322 Da

IUPAC Name

(2S,3Z)-4-{[(2R,3R,5S,6S)-6-[(4E)-5-[(3S,4R,5S,7R)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]carbamoyl}but-3-en-2-yl acetate

Traditional Name

(2S,3Z)-4-{[(2R,3R,5S,6S)-6-[(4E)-5-[(3S,4R,5S,7R)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dien-1-yl]-2,5-dimethyloxan-3-yl]carbamoyl}but-3-en-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(OC(C)=O)\C=C/C(=O)NC1CC(C)C(C\C=C(/C)\C=C\C2OC(C)(O)CC3(CO3)C2O)OC1C

InChI Identifier

InChI=1S/C27H41NO8/c1-16(8-11-23-25(31)27(15-33-27)14-26(6,32)36-23)7-10-22-17(2)13-21(19(4)35-22)28-24(30)12-9-18(3)34-20(5)29/h7-9,11-12,17-19,21-23,25,31-32H,10,13-15H2,1-6H3,(H,28,30)/b11-8+,12-9-,16-7+

InChI Key

PJKVJJDQXZARCA-LBPFJSCKSA-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
Pseudomonas	NPAtlas	9031664

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	2.75	ALOGPS
logP	1.89	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-0.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.85 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	135.36 m³·mol⁻¹	ChemAxon
Polarizability	57.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA015806

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8133497

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9957888

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakajima H, Sato B, Fujita T, Takase S, Terano H, Okuhara M: New antitumor substances, FR901463, FR901464 and FR901465. I. Taxonomy, fermentation, isolation, physico-chemical properties and biological activities. J Antibiot (Tokyo). 1996 Dec;49(12):1196-203. doi: 10.7164/antibiotics.49.1196. [PubMed:9031664 ]

Showing NP-Card for FR901464 (NP0023378)

MOL for NP0023378 (FR901464)

3D MOL for NP0023378 (FR901464)

3D SDF for NP0023378 (FR901464)

3D-SDF for NP0023378 (FR901464)

PDB for NP0023378 (FR901464)

3D PDB for NP0023378 (FR901464)

SMILES for NP0023378 (FR901464)

INCHI for NP0023378 (FR901464)

Structure for NP0023378 (FR901464)

3D Structure for NP0023378 (FR901464)