NP-MRD: Showing NP-Card for Splenocin I (NP0008391)

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Record Information

Version

2.0

Created at

2020-12-09 05:59:26 UTC

Updated at

2021-07-15 17:00:17 UTC

NP-MRD ID

NP0008391

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Splenocin I

Provided By

NPAtlas

Description

Splenocin I is found in Streptomyces sp. CNQ431. Based on a literature review very few articles have been published on splenocin I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106093D          

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M  END

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 33 67  1  1
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
M  END


  Mrv1652306242106093D          

 72 75  0  0  0  0            999 V2000
   -1.7869    1.4049   -1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855    1.2552   -0.6613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2428    0.9022   -0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -0.2326   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.8164   -1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -0.9464    0.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0063   -0.7027    0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386   -1.4376   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -2.2903   -1.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -1.3336   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662   -2.0600   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978   -1.9231   -1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9783   -1.0863   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093   -0.3684   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    0.4516    0.6675 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412    0.7827    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2523    0.4264   -0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310   -0.4994    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    0.2235    1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -0.5812    1.7052 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4571    0.8694    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -0.9004    2.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -0.1234    2.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -0.1221    3.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    0.8592    1.6088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1051    1.4199    2.0650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7513    2.3873    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    2.0176    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836    2.8818   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472    4.1988   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    4.5974    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    3.7102    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    0.2408    0.2537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9218   -0.3152   -0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -1.6852   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569   -2.4241   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -2.3533   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761   -3.7318   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -4.4237   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738   -3.7432   -1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4700   -2.3838   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569   -1.6838   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    0.8206   -2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    2.4743   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    1.1747   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    2.2929   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -2.0356    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    0.0107    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944   -2.7262   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845   -2.4818   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420   -1.0397   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420    0.8445    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0324    1.4414    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    0.8328    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -1.1602    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    1.2686    2.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.9517    2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.4933    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    1.7727    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    0.6330    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    1.9889    3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783    1.0108    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888    2.5696   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729    4.9232   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    5.6317    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    4.0719    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -0.6511    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -4.3152   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812   -5.4986   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3268   -4.3123   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3520   -1.8378   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881   -0.6093   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 33  2  1  0  0  0  0
 42 37  1  0  0  0  0
 18 10  1  0  0  0  0
 32 27  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  1  0  0  0
  6 47  1  6  0  0  0
  7 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  1  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 25 59  1  6  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
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 33 67  1  1  0  0  0
 38 68  1  0  0  0  0
 39 69  1  0  0  0  0
 40 70  1  0  0  0  0
 41 71  1  0  0  0  0
 42 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008391

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C([H])=O)C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H30N2O9/c1-18-25(33-28(36)22-14-9-15-24(26(22)35)32-17-34)31(39)41-19(2)27(42-29(37)21-12-7-4-8-13-21)23(30(38)40-18)16-20-10-5-3-6-11-20/h3-15,17-19,23,25,27,35H,16H2,1-2H3,(H,32,34)(H,33,36)/t18-,19+,23-,25+,27+/m1/s1

> <INCHI_KEY>
CDFGTWCLDDDNOL-YMWAZFFASA-N

> <FORMULA>
C31H30N2O9

> <MOLECULAR_WEIGHT>
574.586

> <EXACT_MASS>
574.195130554

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.91833201056262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6S,7R,8R)-8-benzyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl benzoate

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.927681195000002

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422264782250657

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5103118607582955

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8657008202071004

> <JCHEM_POLAR_SURFACE_AREA>
157.32999999999998

> <JCHEM_REFRACTIVITY>
150.46219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6S,7R,8R)-8-benzyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -1.7869    1.4049   -1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855    1.2552   -0.6613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2428    0.9022   -0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -0.2326   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.8164   -1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -0.9464    0.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0063   -0.7027    0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386   -1.4376   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -2.2903   -1.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -1.3336   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662   -2.0600   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978   -1.9231   -1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9783   -1.0863   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093   -0.3684   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    0.4516    0.6675 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412    0.7827    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2523    0.4264   -0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310   -0.4994    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    0.2235    1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -0.5812    1.7052 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4571    0.8694    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -0.9004    2.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -0.1234    2.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -0.1221    3.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    0.8592    1.6088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1051    1.4199    2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513    2.3873    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    2.0176    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836    2.8818   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472    4.1988   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    4.5974    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    3.7102    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    0.2408    0.2537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9218   -0.3152   -0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -1.6852   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569   -2.4241   -0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -2.3533   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761   -3.7318   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -4.4237   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738   -3.7432   -1.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4700   -2.3838   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569   -1.6838   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    0.8206   -2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    2.4743   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    1.1747   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    2.2929   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -2.0356    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    0.0107    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944   -2.7262   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845   -2.4818   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420   -1.0397   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420    0.8445    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0324    1.4414    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    0.8328    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -1.1602    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    1.2686    2.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.9517    2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.4933    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    1.7727    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    0.6330    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    1.9889    3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783    1.0108    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888    2.5696   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729    4.9232   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    5.6317    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    4.0719    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -0.6511    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -4.3152   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812   -5.4986   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3268   -4.3123   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3520   -1.8378   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881   -0.6093   -1.3736 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  2  0
  4  6  1  0
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 14 18  2  0
 18 19  1  0
  6 20  1  0
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 23 24  2  0
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 33  2  1  0
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 18 10  1  0
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 42 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.787   1.405  -1.987  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.085   1.255  -0.661  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.243   0.902  -0.816  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.950  -0.233  -0.802  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.182  -0.816  -1.957  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.527  -0.946   0.363  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.006  -0.703   0.331  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.839  -1.438  -0.542  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.242  -2.290  -1.292  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.274  -1.334  -0.693  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.866  -2.060  -1.740  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.198  -1.923  -1.962  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.978  -1.086  -1.181  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.409  -0.368  -0.148  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.214   0.452   0.668  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.541   0.783   0.470  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.252   0.426  -0.459  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.031  -0.499   0.095  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.485   0.224   1.128  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.069  -0.581   1.705  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.457   0.869   1.990  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.212  -0.900   2.112  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.234  -0.123   2.593  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.740  -0.122   3.728  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.815   0.859   1.609  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.105   1.420   2.065  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.751   2.387   1.154  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.782   2.018   0.290  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.384   2.882  -0.596  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.947   4.199  -0.644  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.932   4.597   0.195  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.340   3.710   1.081  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.753   0.241   0.254  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.922  -0.315  -0.244  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.050  -1.685  -0.426  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.057  -2.424  -0.120  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.234  -2.353  -0.939  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.276  -3.732  -1.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.367  -4.424  -1.472  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.474  -3.743  -1.908  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.470  -2.384  -1.865  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.357  -1.684  -1.384  0.00  0.00           C+0
HETATM   43  H   UNK     0      -1.294   0.821  -2.806  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.745   2.474  -2.362  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.867   1.175  -1.895  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.176   2.293  -0.189  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.452  -2.036   0.102  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.397   0.011   0.950  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.294  -2.726  -2.381  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.684  -2.482  -2.775  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.042  -1.040  -1.429  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.742   0.845   1.541  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.032   1.441   1.218  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.899   0.833   1.745  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.734  -1.160   2.443  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.795   1.269   2.785  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.487   0.952   2.426  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.448   1.493   1.086  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.116   1.773   1.576  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.861   0.633   2.348  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.907   1.989   3.025  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.178   1.011   0.300  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.189   2.570  -1.263  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.373   4.923  -1.316  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.561   5.632   0.183  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.538   4.072   1.727  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.040  -0.651   0.383  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.406  -4.315  -0.662  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.381  -5.499  -1.502  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.327  -4.312  -2.277  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.352  -1.838  -2.212  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.388  -0.609  -1.374  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   33   46                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   20   47                                             
CONECT    7    6    8   48                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12   49                                                  
CONECT   12   11   13   50                                                  
CONECT   13   12   14   51                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   52                                                  
CONECT   16   15   17   53                                                  
CONECT   17   16                                                            
CONECT   18   14   19   10                                                  
CONECT   19   18   54                                                       
CONECT   20    6   21   22   55                                             
CONECT   21   20   56   57   58                                             
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33   59                                             
CONECT   26   25   27   60   61                                             
CONECT   27   26   28   32                                                  
CONECT   28   27   29   62                                                  
CONECT   29   28   30   63                                                  
CONECT   30   29   31   64                                                  
CONECT   31   30   32   65                                                  
CONECT   32   31   27   66                                                  
CONECT   33   25   34    2   67                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39   68                                                  
CONECT   39   38   40   69                                                  
CONECT   40   39   41   70                                                  
CONECT   41   40   42   71                                                  
CONECT   42   41   37   72                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   41                                                            
CONECT   72   42                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

RDKit          3D

72 75  0  0  0  0  0  0  0  0999 V2000
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   -3.4061   -4.3152   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812   -5.4986   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3268   -4.3123   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3520   -1.8378   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881   -0.6093   -1.3736 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 33  2  1  0
 42 37  1  0
 18 10  1  0
 32 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  6 47  1  6
  7 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 19 54  1  0
 20 55  1  1
 21 56  1  0
 21 57  1  0
 21 58  1  0
 25 59  1  6
 26 60  1  0
 26 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  1
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(2R,3S,6S,7R,8R)-7-(Benzoyloxy)-8-benzyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₃₁H₃₀N₂O₉

Average Mass

574.5860 Da

Monoisotopic Mass

574.19513 Da

IUPAC Name

(2R,3S,6S,7R,8R)-8-benzyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl benzoate

Traditional Name

(2R,3S,6S,7R,8R)-8-benzyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@@H]1OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC(=O)[C@H](CC2=CC=CC=C2)[C@H]1OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C31H30N2O9/c1-18-25(33-28(36)22-14-9-15-24(26(22)35)32-17-34)31(39)41-19(2)27(42-29(37)21-12-7-4-8-13-21)23(30(38)40-18)16-20-10-5-3-6-11-20/h3-15,17-19,23,25,27,35H,16H2,1-2H3,(H,32,34)(H,33,36)/t18-,19+,23-,25+,27+/m1/s1

InChI Key

CDFGTWCLDDDNOL-YMWAZFFASA-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 sp. CNQ431	NPAtlas	19323483

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	3.71	ALOGPS
logP	4.93	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	157.33 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	150.46 m³·mol⁻¹	ChemAxon
Polarizability	58.92 Å³	ChemAxon
Number of Rings	4	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

NPA019525

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24710707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42626144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Splenocin I (NP0008391)

MOL for NP0008391 (Splenocin I)

3D MOL for NP0008391 (Splenocin I)

3D SDF for NP0008391 (Splenocin I)

3D-SDF for NP0008391 (Splenocin I)

PDB for NP0008391 (Splenocin I)

3D PDB for NP0008391 (Splenocin I)

SMILES for NP0008391 (Splenocin I)

INCHI for NP0008391 (Splenocin I)

Structure for NP0008391 (Splenocin I)

3D Structure for NP0008391 (Splenocin I)