NP-MRD: Showing NP-Card for reniformin (NP0025293)

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Record Information

Version

2.0

Created at

2021-06-19 17:27:15 UTC

Updated at

2021-06-29 23:50:09 UTC

NP-MRD ID

NP0025293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

reniformin

Provided By

JEOL Database JEOL Logo

Description

reniformin is found in Pelargonium reniforme and Pelargonium sidoides . reniformin was first documented in 2008 (Latte, K.P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119273D          

 75 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  3  4  1  0
 29 30  1  0
 30 33  1  0
  4  5  1  0
 30 31  2  0
  2 12  1  0
 30 32  2  0
 12 51  1  0
 12 52  1  0
  9 47  1  0
  9 48  1  0
  8 46  1  0
  6 44  1  0
  6 45  1  0
 11 50  1  0
 10 49  1  0
 18 62  1  0
 18 63  1  0
 17 60  1  0
 17 61  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 25 67  1  0
 26 68  1  0
 34 74  1  0
 35 75  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 33 73  1  0
M  END


  Mrv1652306192119273D          

 75 78  0  0  0  0            999 V2000
   -1.7358    3.6222   -2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    2.8048   -0.8289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7897    2.4561   -1.1893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0630    1.4595   -2.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7400    2.0172   -3.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    3.8107    0.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9012    3.1198    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    3.0894    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    1.9489    2.4295 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2574    0.8157    1.3683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0753    0.5359    0.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3300    1.5514   -0.6785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2053   -0.0689    1.4212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3991   -0.5563    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    0.8241    2.5810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9717    2.3062    2.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6237   -1.3746    2.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3008   -1.1997    2.8264 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8055   -0.5221    1.9887 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0368   -0.2851    2.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -1.4275    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -1.0025   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -2.7709    1.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -3.6724    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -4.4737    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -5.4087   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -5.5488   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -6.5350   -2.6699 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7660   -5.8881   -3.8349 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4600   -5.4536   -3.4709 S   0  0  2  0  0  6  0  0  0  0  0  0
    6.0733   -4.9345   -4.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809   -6.4901   -2.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -4.1698   -2.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -4.7495   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -3.8157   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    4.4575   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    4.0440   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.9980   -2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    3.3933   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    2.1114   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    0.5208   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    1.2230   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461    1.3457   -4.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    4.2598    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    4.6709    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    3.7281    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    2.2930    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.6389    3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    1.1631    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -0.3360   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    1.9336   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431    0.9093   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635    0.2519    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183   -1.2660    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658   -1.0701   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    0.4009    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.7437    3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    2.3885    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    2.7956    3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -2.1345    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -1.8021    2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777   -0.6248    3.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -2.1846    3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -1.2355    3.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    0.2688    3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    0.2738    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -4.3668    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622   -6.0156   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471   -7.3020   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -7.0707   -3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -6.6104   -4.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -4.9938   -4.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366   -3.3693   -2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -4.8480   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -3.2000   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 12 11  1  0  0  0  0
 13 15  1  0  0  0  0
 10  9  1  0  0  0  0
  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
  9  8  1  0  0  0  0
 19 20  1  0  0  0  0
  8  7  2  0  0  0  0
 19 21  1  0  0  0  0
 11 13  1  0  0  0  0
 21 22  2  0  0  0  0
 10 19  1  0  0  0  0
 21 23  1  0  0  0  0
 19 18  1  0  0  0  0
 23 24  1  0  0  0  0
 18 17  1  0  0  0  0
 24 25  2  0  0  0  0
 17 13  1  0  0  0  0
 25 26  1  0  0  0  0
  7  6  1  0  0  0  0
 26 27  2  0  0  0  0
  2  1  1  0  0  0  0
 27 34  1  0  0  0  0
  6  2  1  0  0  0  0
 34 35  2  0  0  0  0
 35 24  1  0  0  0  0
  2  3  1  0  0  0  0
 27 28  1  0  0  0  0
 11 10  1  0  0  0  0
 28 29  1  0  0  0  0
  3  4  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
  4  5  1  0  0  0  0
 30 31  2  0  0  0  0
  2 12  1  0  0  0  0
 30 32  2  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
  9 47  1  0  0  0  0
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 11 50  1  0  0  0  0
 10 49  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
 14 53  1  0  0  0  0
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 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 33 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])\C2=C([H])\C([H])([H])[C@]3([H])[C@]([H])(C1([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]3(C(=O)OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[S](=O)(=O)O[H])C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O6S/c1-26(15-16-29)18-21-6-9-23-24(19-26)27(2,12-10-21)13-14-28(23,3)25(30)34-22-7-4-20(5-8-22)11-17-35(31,32)33/h4-8,23-24,29H,9-19H2,1-3H3,(H,31,32,33)/b21-6+/t23-,24+,26+,27-,28-/m1/s1

> <INCHI_KEY>
AGDJVWIKQKSRIG-QZFURZDQSA-N

> <FORMULA>
C28H40O6S

> <MOLECULAR_WEIGHT>
504.68

> <EXACT_MASS>
504.254560182

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.653610868301826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(1E,4R,5R,8R,11R)-11-(2-hydroxyethyl)-5,8,11-trimethyltricyclo[6.4.2.0^{4,9}]tetradec-1-ene-5-carbonyloxy]phenyl}ethane-1-sulfonic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.6594799835461105

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.472995737874488

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1737264772492688

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8635118952710141

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
136.73099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(1E,4R,5R,8R,11R)-11-(2-hydroxyethyl)-5,8,11-trimethyltricyclo[6.4.2.0^{4,9}]tetradec-1-ene-5-carbonyloxy]phenyl}ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -1.7358    3.6222   -2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    2.8048   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    2.4561   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    1.4595   -2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    2.0172   -3.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    3.8107    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    3.1198    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    3.0894    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    1.9489    2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574    0.8157    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    0.5359    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    1.5514   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -0.0689    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -0.5563    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9717    2.3062    2.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -1.3746    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -1.1997    2.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.5221    1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.2851    2.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -1.4275    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -1.0025   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -2.7709    1.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -3.6724    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -4.4737    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -5.4087   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -5.5488   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -6.5350   -2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660   -5.8881   -3.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -5.4536   -3.4709 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0733   -4.9345   -4.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809   -6.4901   -2.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -4.1698   -2.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -4.7495   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -3.8157   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    4.4575   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    4.0440   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.9980   -2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    3.3933   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    2.1114   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    0.5208   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    1.2230   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461    1.3457   -4.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    4.2598    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    4.6709    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    3.7281    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    2.2930    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.6389    3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    1.1631    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -0.3360   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4785   -2.1345    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -1.8021    2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0924   -3.2000   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.736   3.622  -2.033  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.306   2.805  -0.829  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.790   2.456  -1.189  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.063   1.460  -2.317  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.740   2.017  -3.579  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.334   3.811   0.377  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.901   3.120   1.634  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.568   3.089   1.818  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.155   1.949   2.430  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.257   0.816   1.368  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.075   0.536   0.527  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.330   1.551  -0.679  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.205  -0.069   1.421  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.399  -0.556   0.576  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.728   0.824   2.581  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.972   2.306   2.316  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.624  -1.375   2.074  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.301  -1.200   2.826  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.806  -0.522   1.989  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.037  -0.285   2.888  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.335  -1.428   0.852  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.846  -1.002  -0.179  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.210  -2.771   1.193  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.650  -3.672   0.220  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.747  -4.474   0.523  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.188  -5.409  -0.414  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.528  -5.549  -1.644  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.030  -6.535  -2.670  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.766  -5.888  -3.835  0.00  0.00           C+0
HETATM   30  S   UNK     0       5.460  -5.454  -3.471  0.00  0.00           S+0
HETATM   31  O   UNK     0       6.073  -4.934  -4.674  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.081  -6.490  -2.680  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.210  -4.170  -2.530  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.406  -4.750  -1.917  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.960  -3.816  -0.982  0.00  0.00           C+0
HETATM   36  H   UNK     0      -2.393   4.457  -2.300  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.752   4.044  -1.792  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.596   2.998  -2.921  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.298   3.393  -1.461  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.311   2.111  -0.297  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.521   0.521  -2.189  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.133   1.223  -2.329  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.946   1.346  -4.252  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.326   4.260   0.512  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.678   4.671   0.184  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.070   3.728   1.204  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.164   2.293   2.693  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.293   1.639   3.373  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.009   1.163   0.643  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.775  -0.336  -0.079  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.326   1.934  -0.918  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.543   0.909  -1.544  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.064   0.252   0.293  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.018  -1.266   1.139  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.066  -1.070  -0.332  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.678   0.401   2.939  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.087   0.744   3.462  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.913   2.389   1.763  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.187   2.796   3.276  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.478  -2.135   1.294  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.360  -1.802   2.768  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.478  -0.625   3.742  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.026  -2.185   3.184  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.483  -1.236   3.204  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.783   0.269   3.797  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.813   0.274   2.353  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.264  -4.367   1.471  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.062  -6.016  -0.184  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.647  -7.302  -2.187  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.155  -7.071  -3.062  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.834  -6.610  -4.657  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.265  -4.994  -4.219  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.537  -3.369  -2.993  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.874  -4.848  -2.860  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.092  -3.200  -1.198  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    6    3   12                                             
CONECT    3    2    4   39   40                                             
CONECT    4    3    5   41   42                                             
CONECT    5    4   43                                                       
CONECT    6    7    2   44   45                                             
CONECT    7   16    8    6                                                  
CONECT    8    9    7   46                                                  
CONECT    9   10    8   47   48                                             
CONECT   10    9   19   11   49                                             
CONECT   11   12   13   10   50                                             
CONECT   12   11    2   51   52                                             
CONECT   13   14   15   11   17                                             
CONECT   14   13   53   54   55                                             
CONECT   15   13   16   56   57                                             
CONECT   16    7   15   58   59                                             
CONECT   17   18   13   60   61                                             
CONECT   18   19   17   62   63                                             
CONECT   19   20   21   10   18                                             
CONECT   20   19   64   65   66                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   35                                                  
CONECT   25   24   26   67                                                  
CONECT   26   25   27   68                                                  
CONECT   27   26   34   28                                                  
CONECT   28   27   29   69   70                                             
CONECT   29   28   30   71   72                                             
CONECT   30   29   33   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   73                                                       
CONECT   34   27   35   74                                                  
CONECT   35   34   24   75                                                  
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
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   -2.3058    2.8048   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    2.4561   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    1.4595   -2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    2.0172   -3.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    3.8107    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    3.1198    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    3.0894    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    1.9489    2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574    0.8157    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    0.5359    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    1.5514   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -0.0689    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -0.5563    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8463   -1.0025   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1877   -5.4087   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -5.5488   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -6.5350   -2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660   -5.8881   -3.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -5.4536   -3.4709 S   0  0  0  0  0  6  0  0  0  0  0  0
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    6.0809   -6.4901   -2.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -4.1698   -2.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -4.7495   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -3.8157   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    4.4575   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2976    3.3933   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    2.1114   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0087    1.1631    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0255   -2.1846    3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -1.2355    3.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    0.2688    3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    0.2738    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -4.3668    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622   -6.0156   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471   -7.3020   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -7.0707   -3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -6.6104   -4.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -4.9938   -4.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366   -3.3693   -2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -4.8480   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -3.2000   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 73  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₆S

Average Mass

504.6800 Da

Monoisotopic Mass

504.25456 Da

IUPAC Name

2-{4-[(1E,4R,5R,8R,11R)-11-(2-hydroxyethyl)-5,8,11-trimethyltricyclo[6.4.2.0^{4,9}]tetradec-1-ene-5-carbonyloxy]phenyl}ethane-1-sulfonic acid

Traditional Name

2-{4-[(1E,4R,5R,8R,11R)-11-(2-hydroxyethyl)-5,8,11-trimethyltricyclo[6.4.2.0^{4,9}]tetradec-1-ene-5-carbonyloxy]phenyl}ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])\C2=C([H])\C([H])([H])[C@]3([H])[C@]([H])(C1([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]3(C(=O)OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[S](=O)(=O)O[H])C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C28H40O6S/c1-26(15-16-29)18-21-6-9-23-24(19-26)27(2,12-10-21)13-14-28(23,3)25(30)34-22-7-4-20(5-8-22)11-17-35(31,32)33/h4-8,23-24,29H,9-19H2,1-3H3,(H,31,32,33)/b21-6+/t23-,24+,26+,27-,28-/m1/s1

InChI Key

AGDJVWIKQKSRIG-QZFURZDQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pelargonium reniforme	JEOL database	Latte, K.P., et al, Phytochem. 69, 820 (2008)
Pelargonium sidoides	Plant	KNApSAcK

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	2.55	ALOGPS
logP	3.66	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	136.73 m³·mol⁻¹	ChemAxon
Polarizability	54.65 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

Not Available

References

General References

Latte, K.P., et al. (2008). Latte, K.P., et al, Phytochem. 69, 820 (2008). Phytochem..

Showing NP-Card for reniformin (NP0025293)

MOL for NP0025293 (reniformin)

3D MOL for NP0025293 (reniformin)

3D SDF for NP0025293 (reniformin)

3D-SDF for NP0025293 (reniformin)

PDB for NP0025293 (reniformin)

3D PDB for NP0025293 (reniformin)

SMILES for NP0025293 (reniformin)

INCHI for NP0025293 (reniformin)

Structure for NP0025293 (reniformin)

3D Structure for NP0025293 (reniformin)