NP-MRD: Showing NP-Card for torminaloside (NP0040869)

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Record Information

Version

1.0

Created at

2021-06-20 22:55:06 UTC

Updated at

2021-06-30 00:15:03 UTC

NP-MRD ID

NP0040869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

torminaloside

Provided By

JEOL Database JEOL Logo

Description

torminaloside is found in Sorbus torminalis (L.) Crantz. It was first documented in 2011 (Olszewska, M. A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100553D          

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M  END

     RDKit          3D

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 27 58  1  0
 31 63  1  0
 31 64  1  0
 34 65  1  0
 20 53  1  1
 35 66  1  6
 36 67  1  0
 37 68  1  1
 38 69  1  0
 39 70  1  6
 40 71  1  0
 23 55  1  0
 23 56  1  0
 22 54  1  1
 12 51  1  0
  9 49  1  0
 41 72  1  0
 42 73  1  0
  4 48  1  0
 14 52  1  0
 44 74  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 11 50  1  0
 30 62  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
M  END


  Mrv1652306212100553D          

 74 77  0  0  0  0            999 V2000
   -3.6033    3.7334    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399    3.4449    2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    2.2604    2.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    1.4436    2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.2598    3.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -0.6011    2.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -1.8474    2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -2.7151    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -3.9220    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -4.8467    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -6.0372    0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -4.5867    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -3.3822    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085   -3.1860    0.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -2.4395    1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -1.1538    2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -0.9212    2.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -0.1851    2.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    1.0848    3.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    1.7886    2.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1325    1.4439    0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127    2.1486   -0.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8448    1.5558   -1.5447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4948    1.7286   -1.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    0.9485   -3.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    0.2060   -3.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.1673   -3.3424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2709    1.1547   -2.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0073   -0.0241   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    2.3657   -1.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    1.2212   -2.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2748    0.0301   -3.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   -1.0117   -3.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5444    0.2172   -3.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263    3.6587   -0.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3779    3.9652   -0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    4.1299    1.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5227    5.5079    1.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    3.2895    2.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4044    3.7027    3.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -0.1059    4.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147    0.7083    4.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    1.8810    4.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    2.6685    4.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    2.9426    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    3.8997    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2480   -4.1234    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -6.0716    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -5.3181    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -2.3232    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    1.5541    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    1.9565    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    2.0531   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    0.4852   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    2.1267   -3.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    0.3778   -4.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -0.0705   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.0871   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -0.9842   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    2.4879   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800    1.3461   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    2.1133   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738   -0.6121   -4.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    4.2160   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    4.9010   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    4.0828    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    5.7059    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    3.5068    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    3.1167    4.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -1.0212    4.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331    0.4349    5.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    3.4275    4.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
  8 15  2  0  0  0  0
 28 31  1  0  0  0  0
 25 27  1  0  0  0  0
 20 39  1  0  0  0  0
 39 37  1  0  0  0  0
 37 35  1  0  0  0  0
  8  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18  6  2  0  0  0  0
  6  7  1  0  0  0  0
 35 22  1  0  0  0  0
  6  5  1  0  0  0  0
 22 21  1  0  0  0  0
  5 41  1  0  0  0  0
 21 20  1  0  0  0  0
 41 42  2  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 39 40  1  0  0  0  0
 13 14  1  0  0  0  0
 43 44  1  0  0  0  0
 31 32  1  0  0  0  0
 16 17  2  0  0  0  0
 24 25  1  0  0  0  0
  3  2  1  0  0  0  0
 10 12  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  1  0  0  0  0
 32 34  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 12 13  2  0  0  0  0
 32 33  2  0  0  0  0
 13 15  1  0  0  0  0
 28 30  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8  9  1  0  0  0  0
 25 26  2  0  0  0  0
 22 23  1  0  0  0  0
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 31 63  1  0  0  0  0
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 34 65  1  0  0  0  0
 20 53  1  1  0  0  0
 35 66  1  6  0  0  0
 36 67  1  0  0  0  0
 37 68  1  1  0  0  0
 38 69  1  0  0  0  0
 39 70  1  6  0  0  0
 40 71  1  0  0  0  0
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 23 56  1  0  0  0  0
 22 54  1  1  0  0  0
 12 51  1  0  0  0  0
  9 49  1  0  0  0  0
 41 72  1  0  0  0  0
 42 73  1  0  0  0  0
  4 48  1  0  0  0  0
 14 52  1  0  0  0  0
 44 74  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 11 50  1  0  0  0  0
 30 62  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[C@]1([H])O[C@]([H])(OC2=C(OC3=C(C(O[H])=C([H])C(O[H])=C3[H])C2=O)C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O16/c1-28(39,8-18(32)33)9-19(34)41-10-17-21(35)23(37)24(38)27(43-17)44-26-22(36)20-14(31)6-12(29)7-16(20)42-25(26)11-3-4-13(30)15(5-11)40-2/h3-7,17,21,23-24,27,29-31,35,37-39H,8-10H2,1-2H3,(H,32,33)/t17-,21+,23+,24-,27+,28-/m0/s1

> <INCHI_KEY>
KQDDLARLWRUMRR-KZLUBDRWSA-N

> <FORMULA>
C28H30O16

> <MOLECULAR_WEIGHT>
622.532

> <EXACT_MASS>
622.153384886

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
57.96775088837195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-5-{[(2S,3S,4R,5S,6R)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
-0.08271135633333337

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.375298312901874

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.752125287843978

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083920901482806

> <JCHEM_POLAR_SURFACE_AREA>
259.2

> <JCHEM_REFRACTIVITY>
144.4033

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-{[(2S,3S,4R,5S,6R)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
   -3.6033    3.7334    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399    3.4449    2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    2.2604    2.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    1.4436    2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.2598    3.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -0.6011    2.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -1.8474    2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -2.7151    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -3.9220    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -4.8467    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -6.0372    0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -4.5867    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -3.3822    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085   -3.1860    0.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -2.4395    1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -1.1538    2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -0.9212    2.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -0.1851    2.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    1.0848    3.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    1.7886    2.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8448    1.5558   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    1.7286   -1.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    0.9485   -3.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    0.2060   -3.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.1673   -3.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    1.1547   -2.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0073   -0.0241   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    2.3657   -1.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6955   -1.0117   -3.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3779    3.9652   -0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    4.1299    1.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5227    5.5079    1.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4044    3.7027    3.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -0.1059    4.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147    0.7083    4.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    1.8810    4.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    2.6685    4.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    2.9426    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    3.8997    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2480   -4.1234    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -6.0716    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -5.3181    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -2.3232    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    1.5541    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5189    2.0531   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    0.4852   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    2.1267   -3.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    0.3778   -4.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -0.0705   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.0871   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -0.9842   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    2.4879   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800    1.3461   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    2.1133   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738   -0.6121   -4.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    4.2160   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    4.9010   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8916    3.1167    4.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -1.0212    4.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331    0.4349    5.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    3.4275    4.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
  8 15  2  0
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 29 61  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.603   3.733   1.127  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.040   3.445   2.452  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.605   2.260   2.990  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.596   1.444   2.476  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.235   0.260   3.146  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.152  -0.601   2.640  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.593  -1.847   2.234  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.683  -2.715   1.688  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.183  -3.922   1.194  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.301  -4.847   0.641  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.742  -6.037   0.144  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.065  -4.587   0.581  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.556  -3.382   1.076  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.909  -3.186   0.996  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.681  -2.439   1.626  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.161  -1.154   2.150  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.367  -0.921   2.197  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.129  -0.185   2.614  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.487   1.085   3.036  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.359   1.789   2.129  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.133   1.444   0.758  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.013   2.149  -0.138  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.845   1.556  -1.545  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.495   1.729  -1.993  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.110   0.949  -3.033  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.848   0.206  -3.664  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.351   1.167  -3.342  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.271   1.155  -2.103  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.007  -0.024  -1.157  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.065   2.366  -1.343  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.755   1.221  -2.519  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.275   0.030  -3.276  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.696  -1.012  -3.525  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.544   0.217  -3.690  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.726   3.659  -0.062  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.378   3.965  -0.451  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.919   4.130   1.383  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.523   5.508   1.481  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.085   3.289   2.353  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.404   3.703   3.692  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.909  -0.106   4.321  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.915   0.708   4.839  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.245   1.881   4.174  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.230   2.668   4.706  0.00  0.00           O+0
HETATM   45  H   UNK     0      -3.913   2.943   0.438  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.522   3.900   1.096  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.091   4.660   0.811  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.070   1.710   1.564  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.248  -4.123   1.248  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.711  -6.072   0.205  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.743  -5.318   0.149  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.119  -2.323   1.417  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.392   1.554   2.417  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.048   1.956   0.175  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.519   2.053  -2.250  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.080   0.485  -1.504  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.426   2.127  -3.868  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.639   0.378  -4.044  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.774  -0.071  -0.375  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.053   0.087  -0.631  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.994  -0.984  -1.680  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.101   2.488  -1.187  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.380   1.346  -1.626  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.912   2.113  -3.139  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.774  -0.612  -4.160  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.386   4.216  -0.736  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.248   4.901  -0.188  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.980   4.083   1.659  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.525   5.706   2.440  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.018   3.507   2.213  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.892   3.117   4.284  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.646  -1.021   4.847  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.433   0.435   5.753  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.302   3.428   4.094  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1                                                       
CONECT    3   43    4    2                                                  
CONECT    4    3    5   48                                                  
CONECT    5    6   41    4                                                  
CONECT    6   18    7    5                                                  
CONECT    7    8    6                                                       
CONECT    8   15    7    9                                                  
CONECT    9   10    8   49                                                  
CONECT   10    9   12   11                                                  
CONECT   11   10   50                                                       
CONECT   12   10   13   51                                                  
CONECT   13   14   12   15                                                  
CONECT   14   13   52                                                       
CONECT   15    8   16   13                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16    6   19                                                  
CONECT   19   18   20                                                       
CONECT   20   39   21   19   53                                             
CONECT   21   22   20                                                       
CONECT   22   35   21   23   54                                             
CONECT   23   24   22   55   56                                             
CONECT   24   25   23                                                       
CONECT   25   27   24   26                                                  
CONECT   26   25                                                            
CONECT   27   25   28   57   58                                             
CONECT   28   31   30   27   29                                             
CONECT   29   28   59   60   61                                             
CONECT   30   28   62                                                       
CONECT   31   28   32   63   64                                             
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   65                                                       
CONECT   35   37   22   36   66                                             
CONECT   36   35   67                                                       
CONECT   37   39   35   38   68                                             
CONECT   38   37   69                                                       
CONECT   39   20   37   40   70                                             
CONECT   40   39   71                                                       
CONECT   41    5   42   72                                                  
CONECT   42   41   43   73                                                  
CONECT   43   42    3   44                                                  
CONECT   44   43   74                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   14                                                            
CONECT   53   20                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   31                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
CONECT   73   42                                                            
CONECT   74   44                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

RDKit          3D

74 77  0  0  0  0  0  0  0  0999 V2000
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   -2.2353    0.2598    3.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5934   -1.8474    2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -2.7151    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -3.9220    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -4.8467    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -6.0372    0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5562   -3.3822    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085   -3.1860    0.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0073   -0.0241   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4044    3.7027    3.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -0.1059    4.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4264    2.1267   -3.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    0.3778   -4.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -0.0705   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.0871   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -0.9842   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    2.4879   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800    1.3461   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    2.1133   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738   -0.6121   -4.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    4.2160   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    4.9010   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    4.0828    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    5.7059    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    3.5068    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    3.1167    4.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -1.0212    4.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331    0.4349    5.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    3.4275    4.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
  8 15  2  0
 28 31  1  0
 25 27  1  0
 20 39  1  0
 39 37  1  0
 37 35  1  0
  8  7  1  0
 15 16  1  0
 16 18  1  0
 18  6  2  0
  6  7  1  0
 35 22  1  0
  6  5  1  0
 22 21  1  0
  5 41  1  0
 21 20  1  0
 41 42  2  0
 42 43  1  0
 35 36  1  0
 43  3  2  0
 37 38  1  0
  3  4  1  0
  4  5  2  0
 39 40  1  0
 13 14  1  0
 43 44  1  0
 31 32  1  0
 16 17  2  0
 24 25  1  0
  3  2  1  0
 10 12  1  0
  2  1  1  0
 18 19  1  0
 32 34  1  0
 10 11  1  0
 23 24  1  0
 12 13  2  0
 32 33  2  0
 13 15  1  0
 28 30  1  1
 27 28  1  0
 28 29  1  0
  8  9  1  0
 25 26  2  0
 22 23  1  0
 20 19  1  0
 27 57  1  0
 27 58  1  0
 31 63  1  0
 31 64  1  0
 34 65  1  0
 20 53  1  1
 35 66  1  6
 36 67  1  0
 37 68  1  1
 38 69  1  0
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 23 55  1  0
 23 56  1  0
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 12 51  1  0
  9 49  1  0
 41 72  1  0
 42 73  1  0
  4 48  1  0
 14 52  1  0
 44 74  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 11 50  1  0
 30 62  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₀O₁₆

Average Mass

622.5320 Da

Monoisotopic Mass

622.15338 Da

IUPAC Name

(3S)-5-{[(2S,3S,4R,5S,6R)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

(3S)-5-{[(2S,3S,4R,5S,6R)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[C@]1([H])O[C@]([H])(OC2=C(OC3=C(C(O[H])=C([H])C(O[H])=C3[H])C2=O)C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C28H30O16/c1-28(39,8-18(32)33)9-19(34)41-10-17-21(35)23(37)24(38)27(43-17)44-26-22(36)20-14(31)6-12(29)7-16(20)42-25(26)11-3-4-13(30)15(5-11)40-2/h3-7,17,21,23-24,27,29-31,35,37-39H,8-10H2,1-2H3,(H,32,33)/t17-,21+,23+,24-,27+,28-/m0/s1

InChI Key

KQDDLARLWRUMRR-KZLUBDRWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Sorbus torminalis	JEOL database	Olszewska, M. A., et al, Phyto. Lett. 4, 151 (2011)

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	1.25	ALOGPS
logP	-0.083	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	144.4 m³·mol⁻¹	ChemAxon
Polarizability	57.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Olszewska, M. A., et al. (2011). Olszewska, M. A., et al, Phyto. Lett. 4, 151 (2011). Phyto. Lett..

Showing NP-Card for torminaloside (NP0040869)

MOL for NP0040869 (torminaloside)

3D MOL for NP0040869 (torminaloside)

3D SDF for NP0040869 (torminaloside)

3D-SDF for NP0040869 (torminaloside)

PDB for NP0040869 (torminaloside)

3D PDB for NP0040869 (torminaloside)

SMILES for NP0040869 (torminaloside)

INCHI for NP0040869 (torminaloside)

Structure for NP0040869 (torminaloside)

3D Structure for NP0040869 (torminaloside)