Np mrd loader

Showing NP-Card for 3-O-[6-O-(E)-p-coumaroyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-bet+ (NP0039973)

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Record Information
Version2.0
Created at2021-06-20 22:15:20 UTC
Updated at2021-06-30 00:13:36 UTC
NP-MRD IDNP0039973
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-O-[6-O-(E)-p-coumaroyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-bet+
Provided ByJEOL DatabaseJEOL Logo
Description{[(2R,3S,4S,5R,6S)-6-[(5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-3-yl)oxy]-5-{[(2S,3R,4S,5S,6R)-6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. 3-O-[6-O-(E)-p-coumaroyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-bet+ is found in Raphanus sativus. 3-O-[6-O-(E)-p-coumaroyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-bet+ was first documented in 2010 (Tamura, S., et al.). Based on a literature review very few articles have been published on {[(2R,3S,4S,5R,6S)-6-[(5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-3-yl)oxy]-5-{[(2S,3R,4S,5S,6R)-6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0039973 (3-O-[6-O-(E)-p-coumaroyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-bet+)


  Mrv1652306212100153D          

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M  CHG  1  19   1
M  END
Download

3D MOL for NP0039973 (3-O-[6-O-(E)-p-coumaroyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-bet+)

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  19   1
M  END
Download

3D SDF for NP0039973 (3-O-[6-O-(E)-p-coumaroyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-bet+)


  Mrv1652306212100153D          

137144  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <DATABASE_ID>
NP0039973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C3C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C([H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(=[O+]C3=C([H])C(O[H])=C2[H])C2=C([H])C([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/C54H54O28/c55-26-8-1-23(2-9-26)4-13-39(62)74-21-37-44(67)47(70)51(82-53-49(72)46(69)42(65)35(80-53)20-73-40(63)14-5-24-3-12-30(58)31(59)15-24)54(81-37)78-34-18-29-32(76-50(34)25-6-10-27(56)11-7-25)16-28(57)17-33(29)77-52-48(71)45(68)43(66)36(79-52)22-75-41(64)19-38(60)61/h1-18,35-37,42-49,51-54,65-72H,19-22H2,(H5-,55,56,57,58,59,60,61,62,63)/p+1/t35-,36-,37-,42-,43-,44-,45+,46+,47+,48-,49-,51-,52-,53+,54-/m1/s1

> <INCHI_KEY>
QHUHXICYEXGQSA-JPIXLSLKSA-O

> <FORMULA>
C54H55O28

> <MOLECULAR_WEIGHT>
1152.005

> <EXACT_MASS>
1151.287437551

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
112.22793709447053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.7228999999999974

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.658181986636466

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.32422420912689

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477724927082933

> <JCHEM_POLAR_SURFACE_AREA>
447.7100000000001

> <JCHEM_REFRACTIVITY>
279.4079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0039973 (3-O-[6-O-(E)-p-coumaroyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-bet+)

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
    5.6641   -1.1807    5.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331   -1.7687    5.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5268   -1.5934    6.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -2.6477    4.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758   -3.5578    4.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -4.1387    4.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6758   -3.6874    2.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -4.6249    2.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052   -4.2776    1.9418 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2571   -2.8815    1.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -2.4647    1.6487 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8211   -1.0670    1.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.2580    2.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -0.2540    3.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    0.6161    4.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    0.6421    5.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    1.4899    4.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    1.5015    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    2.3514    3.2714 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.6302    2.5380    2.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    3.6554    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    3.7475    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173    4.8356    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    5.8489    2.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    6.9299    2.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    5.7851    3.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    4.6945    2.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    1.6557    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292    1.8420   -0.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    0.7812   -1.2294 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2622    0.6644   -1.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   -0.4688   -2.7116 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8211   -0.5792   -3.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278   -1.9512   -3.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -2.4521   -4.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -1.8698   -5.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -3.8054   -4.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -4.5906   -3.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -5.9323   -3.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -6.9967   -2.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -8.2746   -2.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166   -8.4881   -3.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219   -9.7504   -3.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509   -7.4446   -3.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925   -6.1641   -4.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -0.2822   -3.8884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6954   -1.4373   -4.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448   -0.0249   -3.3612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8955    0.2796   -4.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    1.1062   -2.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3669    1.2260   -1.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514    2.1048   -2.4174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6426    3.3802   -2.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650    4.3175   -3.2794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6456    5.5861   -3.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    5.9496   -2.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    5.4505   -2.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    4.7965   -3.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679    5.7848   -1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    5.2956   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    5.4624    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    6.6227    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    6.7303    2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    5.6695    2.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    5.6984    3.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    4.5227    1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    3.4727    2.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    4.4189    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7213    4.6088   -2.4508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6007    5.4961   -3.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4594    3.2942   -2.1686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5449    3.5631   -1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279    2.2441   -1.5647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2380    1.0022   -1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354    0.6925    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    0.6310    2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -3.2287    0.5829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6827   -2.8802    0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -4.7324    0.8177 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5388   -5.4332   -0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -5.1259    0.8607 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8111   -6.5195    1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448   -1.0033    7.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319   -3.2784    5.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8382   -1.9932    4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440   -4.5976    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -5.6346    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -4.4699    2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -2.6548    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -0.9147    3.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -0.0640    5.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    2.1625    5.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    2.9727    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    4.8734    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424    6.8323    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    6.5776    3.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    4.6648    3.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -0.1518   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   -1.3780   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    0.0076   -4.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -0.1575   -2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -4.1340   -5.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -4.2705   -2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -6.8423   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -9.1044   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9741   -9.7819   -3.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528   -7.6049   -4.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3803   -5.3506   -4.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    0.5681   -4.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -1.4320   -5.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -0.9406   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -0.4118   -5.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    2.0502   -2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    1.6637   -3.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    3.8920   -4.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    6.4386   -3.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    5.4269   -4.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159    6.3762   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    4.6869   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    7.4625    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    7.6393    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    6.5916    4.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522    3.8410    2.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    3.5271    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4545    5.0905   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4465    5.4694   -2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233    2.9148   -3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5656    0.3200   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -0.0007    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.9644   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7247   -5.0203    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014   -6.3811    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653   -4.9434   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -6.9873    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
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 71 69  1  0
 69 54  1  0
 41 42  2  0
 81 82  1  0
 42 44  1  0
 44 45  2  0
 79 80  1  0
 45 39  1  0
 77 78  1  0
 39 40  2  0
 40 41  1  0
 11 77  1  0
 39 38  1  0
 77 79  1  0
 38 37  2  0
 79 81  1  0
 37 35  1  0
 35 34  1  0
 81  9  1  0
 35 36  2  0
  9 10  1  0
 42 43  1  0
 73 74  1  0
 52 51  1  0
 11 12  1  0
 30 29  1  0
 63121  1  0
 62120  1  0
 68124  1  0
 60119  1  0
 59118  1  0
 65122  1  0
 67123  1  0
 74130  1  0
 73129  1  1
 54115  1  6
 55116  1  0
 55117  1  0
 52114  1  6
 69125  1  1
 70126  1  0
 71127  1  6
 72128  1  0
  3 83  1  0
  4 84  1  0
  4 85  1  0
 82137  1  0
 11 89  1  1
 81136  1  6
 79134  1  1
 80135  1  0
 77132  1  6
 78133  1  0
  9 88  1  1
  8 86  1  0
  8 87  1  0
 14 90  1  0
 17 92  1  0
 75131  1  0
 22 93  1  0
 23 94  1  0
 26 96  1  0
 27 97  1  0
 16 91  1  0
 25 95  1  0
 47110  1  0
 30 98  1  1
 46109  1  6
 48111  1  1
 49112  1  0
 50113  1  6
 32 99  1  1
 33100  1  0
 33101  1  0
 41105  1  0
 44107  1  0
 45108  1  0
 40104  1  0
 38103  1  0
 37102  1  0
 43106  1  0
M  CHG  1  19   1
M  END
Download

PDB for NP0039973 (3-O-[6-O-(E)-p-coumaroyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-bet+)

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  O   UNK     0       5.664  -1.181   5.740  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.733  -1.769   5.830  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.527  -1.593   6.905  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.362  -2.648   4.799  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.376  -3.558   4.135  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.465  -4.139   4.708  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.676  -3.687   2.816  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.901  -4.625   2.037  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.405  -4.278   1.942  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.257  -2.882   1.634  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.888  -2.465   1.649  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.821  -1.067   1.315  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.518  -0.258   2.379  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.309  -0.254   3.529  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.995   0.616   4.565  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.723   0.642   5.714  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.922   1.490   4.460  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.156   1.502   3.299  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.024   2.351   3.271  0.00  0.00           O+1
HETATM   20  C   UNK     0      -0.630   2.538   2.008  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.598   3.655   2.039  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.738   3.748   1.218  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.617   4.836   1.307  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.368   5.849   2.221  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.186   6.930   2.332  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.266   5.785   3.058  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.397   4.694   2.973  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.361   1.656   0.938  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.029   1.842  -0.250  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.027   0.781  -1.229  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.262   0.664  -1.832  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.353  -0.469  -2.712  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.821  -0.579  -3.152  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.228  -1.951  -3.289  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.246  -2.452  -4.546  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.851  -1.870  -5.545  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.834  -3.805  -4.581  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.915  -4.591  -3.496  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.502  -5.932  -3.511  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.779  -6.997  -2.959  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.336  -8.275  -2.903  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.617  -8.488  -3.398  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.122  -9.750  -3.318  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.351  -7.445  -3.951  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.793  -6.164  -4.004  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.621  -0.282  -3.888  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.695  -1.437  -4.725  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.045  -0.025  -3.361  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.896   0.280  -4.475  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.070   1.106  -2.322  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.367   1.226  -1.697  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.251   2.105  -2.417  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.643   3.380  -2.569  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.465   4.317  -3.279  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.646   5.586  -3.578  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.817   5.950  -2.455  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.554   5.450  -2.504  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.051   4.797  -3.404  0.00  0.00           O+0
HETATM   59  C   UNK     0      -0.868   5.785  -1.239  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.364   5.296  -1.024  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.120   5.462   0.222  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.044   6.623   1.010  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.772   6.730   2.202  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.570   5.670   2.605  0.00  0.00           C+0
HETATM   65  O   UNK     0       3.288   5.698   3.766  0.00  0.00           O+0
HETATM   66  C   UNK     0       2.659   4.523   1.823  0.00  0.00           C+0
HETATM   67  O   UNK     0       3.427   3.473   2.242  0.00  0.00           O+0
HETATM   68  C   UNK     0       1.964   4.419   0.627  0.00  0.00           C+0
HETATM   69  C   UNK     0      -5.721   4.609  -2.451  0.00  0.00           C+0
HETATM   70  O   UNK     0      -6.601   5.496  -3.142  0.00  0.00           O+0
HETATM   71  C   UNK     0      -6.459   3.294  -2.169  0.00  0.00           C+0
HETATM   72  O   UNK     0      -7.545   3.563  -1.266  0.00  0.00           O+0
HETATM   73  C   UNK     0      -5.528   2.244  -1.565  0.00  0.00           C+0
HETATM   74  O   UNK     0      -6.238   1.002  -1.452  0.00  0.00           O+0
HETATM   75  C   UNK     0       0.635   0.693   1.092  0.00  0.00           C+0
HETATM   76  C   UNK     0       1.433   0.631   2.241  0.00  0.00           C+0
HETATM   77  C   UNK     0       2.080  -3.229   0.583  0.00  0.00           C+0
HETATM   78  O   UNK     0       0.683  -2.880   0.619  0.00  0.00           O+0
HETATM   79  C   UNK     0       2.229  -4.732   0.818  0.00  0.00           C+0
HETATM   80  O   UNK     0       1.539  -5.433  -0.226  0.00  0.00           O+0
HETATM   81  C   UNK     0       3.709  -5.126   0.861  0.00  0.00           C+0
HETATM   82  O   UNK     0       3.811  -6.519   1.144  0.00  0.00           O+0
HETATM   83  H   UNK     0       7.045  -1.003   7.522  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.132  -3.278   5.255  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.838  -1.993   4.062  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.344  -4.598   1.035  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.056  -5.635   2.434  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.938  -4.470   2.914  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.449  -2.655   2.639  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.169  -0.915   3.602  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.411  -0.064   5.697  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.668   2.163   5.271  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.982   2.973   0.495  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.488   4.873   0.659  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.942   6.832   1.729  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.086   6.578   3.780  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.543   4.665   3.650  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.309  -0.152  -0.720  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.093  -1.378  -2.153  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.026   0.008  -4.056  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.470  -0.158  -2.375  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.165  -4.134  -5.560  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.517  -4.271  -2.538  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.770  -6.842  -2.583  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.771  -9.104  -2.487  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.974  -9.782  -3.784  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.353  -7.605  -4.338  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.380  -5.351  -4.424  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.321   0.568  -4.514  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.088  -1.432  -5.320  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.458  -0.941  -2.920  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.708  -0.412  -5.144  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.784   2.050  -2.800  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.494   1.664  -3.389  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.762   3.892  -4.248  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.293   6.439  -3.807  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.031   5.427  -4.473  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.416   6.376  -0.518  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.845   4.687  -1.790  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.424   7.463   0.702  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.693   7.639   2.791  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.216   6.592   4.150  0.00  0.00           H+0
HETATM  123  H   UNK     0       3.952   3.841   2.985  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.081   3.527   0.017  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.455   5.090  -1.503  0.00  0.00           H+0
HETATM  126  H   UNK     0      -7.447   5.469  -2.649  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.923   2.915  -3.088  0.00  0.00           H+0
HETATM  128  H   UNK     0      -7.933   2.687  -1.063  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.266   2.535  -0.540  0.00  0.00           H+0
HETATM  130  H   UNK     0      -5.566   0.320  -1.262  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.875  -0.001   0.290  0.00  0.00           H+0
HETATM  132  H   UNK     0       2.435  -2.964  -0.420  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.242  -3.583   0.096  0.00  0.00           H+0
HETATM  134  H   UNK     0       1.725  -5.020   1.749  0.00  0.00           H+0
HETATM  135  H   UNK     0       1.601  -6.381   0.007  0.00  0.00           H+0
HETATM  136  H   UNK     0       4.165  -4.943  -0.121  0.00  0.00           H+0
HETATM  137  H   UNK     0       3.939  -6.987   0.296  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3    4    1                                                  
CONECT    3    2   83                                                       
CONECT    4    2    5   84   85                                             
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   86   87                                             
CONECT    9    8   81   10   88                                             
CONECT   10   11    9                                                       
CONECT   11   10   77   12   89                                             
CONECT   12   13   11                                                       
CONECT   13   14   76   12                                                  
CONECT   14   15   13   90                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   91                                                       
CONECT   17   18   15   92                                                  
CONECT   18   17   76   19                                                  
CONECT   19   18   20                                                       
CONECT   20   28   19   21                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   93                                                  
CONECT   23   22   24   94                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   95                                                       
CONECT   26   24   27   96                                                  
CONECT   27   26   21   97                                                  
CONECT   28   75   20   29                                                  
CONECT   29   28   30                                                       
CONECT   30   50   31   29   98                                             
CONECT   31   32   30                                                       
CONECT   32   46   31   33   99                                             
CONECT   33   32   34  100  101                                             
CONECT   34   33   35                                                       
CONECT   35   37   34   36                                                  
CONECT   36   35                                                            
CONECT   37   38   35  102                                                  
CONECT   38   39   37  103                                                  
CONECT   39   45   40   38                                                  
CONECT   40   39   41  104                                                  
CONECT   41   42   40  105                                                  
CONECT   42   41   44   43                                                  
CONECT   43   42  106                                                       
CONECT   44   42   45  107                                                  
CONECT   45   44   39  108                                                  
CONECT   46   47   48   32  109                                             
CONECT   47   46  110                                                       
CONECT   48   49   50   46  111                                             
CONECT   49   48  112                                                       
CONECT   50   51   30   48  113                                             
CONECT   51   50   52                                                       
CONECT   52   53   73   51  114                                             
CONECT   53   54   52                                                       
CONECT   54   53   55   69  115                                             
CONECT   55   54   56  116  117                                             
CONECT   56   55   57                                                       
CONECT   57   59   56   58                                                  
CONECT   58   57                                                            
CONECT   59   60   57  118                                                  
CONECT   60   61   59  119                                                  
CONECT   61   68   60   62                                                  
CONECT   62   63   61  120                                                  
CONECT   63   62   64  121                                                  
CONECT   64   65   66   63                                                  
CONECT   65   64  122                                                       
CONECT   66   67   68   64                                                  
CONECT   67   66  123                                                       
CONECT   68   61   66  124                                                  
CONECT   69   70   71   54  125                                             
CONECT   70   69  126                                                       
CONECT   71   72   73   69  127                                             
CONECT   72   71  128                                                       
CONECT   73   52   71   74  129                                             
CONECT   74   73  130                                                       
CONECT   75   76   28  131                                                  
CONECT   76   13   18   75                                                  
CONECT   77   78   11   79  132                                             
CONECT   78   77  133                                                       
CONECT   79   80   77   81  134                                             
CONECT   80   79  135                                                       
CONECT   81   82   79    9  136                                             
CONECT   82   81  137                                                       
CONECT   83    3                                                            
CONECT   84    4                                                            
CONECT   85    4                                                            
CONECT   86    8                                                            
CONECT   87    8                                                            
CONECT   88    9                                                            
CONECT   89   11                                                            
CONECT   90   14                                                            
CONECT   91   16                                                            
CONECT   92   17                                                            
CONECT   93   22                                                            
CONECT   94   23                                                            
CONECT   95   25                                                            
CONECT   96   26                                                            
CONECT   97   27                                                            
CONECT   98   30                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   33                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   52                                                            
CONECT  115   54                                                            
CONECT  116   55                                                            
CONECT  117   55                                                            
CONECT  118   59                                                            
CONECT  119   60                                                            
CONECT  120   62                                                            
CONECT  121   63                                                            
CONECT  122   65                                                            
CONECT  123   67                                                            
CONECT  124   68                                                            
CONECT  125   69                                                            
CONECT  126   70                                                            
CONECT  127   71                                                            
CONECT  128   72                                                            
CONECT  129   73                                                            
CONECT  130   74                                                            
CONECT  131   75                                                            
CONECT  132   77                                                            
CONECT  133   78                                                            
CONECT  134   79                                                            
CONECT  135   80                                                            
CONECT  136   81                                                            
CONECT  137   82                                                            
MASTER        0    0    0    0    0    0    0    0  137    0  288    0
END
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3D PDB for NP0039973 (3-O-[6-O-(E)-p-coumaroyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-bet+)

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SMILES for NP0039973 (3-O-[6-O-(E)-p-coumaroyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-bet+)
[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C3C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C([H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(=[O+]C3=C([H])C(O[H])=C2[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0039973 (3-O-[6-O-(E)-p-coumaroyl-2-O-{6-O-(E)-caffeoyl-beta-D-glucopyranosyl}-bet+)
InChI=1S/C54H54O28/c55-26-8-1-23(2-9-26)4-13-39(62)74-21-37-44(67)47(70)51(82-53-49(72)46(69)42(65)35(80-53)20-73-40(63)14-5-24-3-12-30(58)31(59)15-24)54(81-37)78-34-18-29-32(76-50(34)25-6-10-27(56)11-7-25)16-28(57)17-33(29)77-52-48(71)45(68)43(66)36(79-52)22-75-41(64)19-38(60)61/h1-18,35-37,42-49,51-54,65-72H,19-22H2,(H5-,55,56,57,58,59,60,61,62,63)/p+1/t35-,36-,37-,42-,43-,44-,45+,46+,47+,48-,49-,51-,52-,53+,54-/m1/s1
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SynonymsNot Available
Chemical FormulaC54H55O28
Average Mass1152.0050 Da
Monoisotopic Mass1151.28744 Da
IUPAC Name5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
Traditional Name5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C3C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C([H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(=[O+]C3=C([H])C(O[H])=C2[H])C2=C([H])C([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/C54H54O28/c55-26-8-1-23(2-9-26)4-13-39(62)74-21-37-44(67)47(70)51(82-53-49(72)46(69)42(65)35(80-53)20-73-40(63)14-5-24-3-12-30(58)31(59)15-24)54(81-37)78-34-18-29-32(76-50(34)25-6-10-27(56)11-7-25)16-28(57)17-33(29)77-52-48(71)45(68)43(66)36(79-52)22-75-41(64)19-38(60)61/h1-18,35-37,42-49,51-54,65-72H,19-22H2,(H5-,55,56,57,58,59,60,61,62,63)/p+1/t35-,36-,37-,42-,43-,44-,45+,46+,47+,48-,49-,51-,52-,53+,54-/m1/s1
InChI KeyQHUHXICYEXGQSA-JPIXLSLKSA-O
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz,  DMSO-d6 : CF3COOD( 9 : 1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Raphanus sativusJEOL database
    • Tamura, S., et al, Chem. Pharm. Bull. 58, 1259 (2010)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentAnthocyanidin 3-O-6-p-coumaroyl glycosides  
Alternative Parents
Substituents
  • Anthocyanidin 3-o-6-p-coumaroyl-glycoside
    • 

  • Anthocyanidin-3-o-glycoside
    • 

  • Anthocyanin
    • 

  • Anthocyanidin-5-o-glycoside
    • 

  • Flavonoid-3-o-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Anthocyanidin
    • 

  • Phenolic glycoside
    • 

  • Coumaric acid ester
    • 

  • Tetracarboxylic acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Cinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Glycosyl compound
    • 

  • Disaccharide
    • 

  • O-glycosyl compound
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Styrene
    • 

  • Catechol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Oxane
    • 

  • 1,3-dicarbonyl compound
    • 

  • Benzenoid
    • 

  • Fatty acyl
    • 

  • Monocyclic benzene moiety
    • 

  • Heteroaromatic compound
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic cation
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.54ALOGPS
logP2.72ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area447.71 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity279.41 m³·mol⁻¹ChemAxon
Polarizability112.23 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46930685  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Tamura, S., et al. (2010). Tamura, S., et al, Chem. Pharm. Bull. 58, 1259 (2010). Chem. Pharm. Bull..