NP-MRD: Showing NP-Card for nicotiflorin. kaempferol 3-rutinoside (NP0030627)

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Record Information

Version

2.0

Created at

2021-06-19 21:56:00 UTC

Updated at

2021-08-20 00:00:19 UTC

NP-MRD ID

NP0030627

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nicotiflorin. kaempferol 3-rutinoside

Provided By

JEOL Database JEOL Logo

Description

Kaempferol 3-rhamno-glucoside, also known as kaempferol-3-O-beta-rutinoside or nicotiflorin, belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. nicotiflorin. kaempferol 3-rutinoside is found in Abies nephrolepis, Acalypha hispida, Acalypha indica, Acer glabrum, Achillea collina, Actinidia spp., Agrimonia eupatoria, Akebia quinata, Alangium platanifolium, Allium triquetrum, Allium victorialis, Alpinia zerumbet, Amborella trichopoda, Anisodus luridus, Anthemis cotula, Aristolochia cucurbitifolia, Artemisia alba, Artemisia igniaria, Artemisia vulgaris, Ascarina lucida, Aster indicus, Aster koraiensis, Astilbe chinensis, Astragalus adsurgens, Astragalus onobrychis, Astragalus sieberi, Astragalus verrucosus, Atropa belladonna , Azadirachta indica, Bauhinia forficata, Beaumontia grandiflora, Berchemia racemosa, Brachyglottis cassinioides, Bruguiera rhynchopetala, Calystegia hederacea, Camellia reticulata, Campanula barbata, Capparis decidua, Capparis spinosa, Casimiroa tetrameria, Celastrus hindsii, Cephalotus follicularis, Chenopodium fremontii, Chenopodium pallidicaule, Chimarrhis turbinata, Chromolaena odorata, Chrozophora tinctoria, Chuquiraga parviflora, Chuquiraga spinosa, Cinnamomum subavenium, Cinnamomum verum, Cistus ladanifer, Citrus aurantiifolia, Clausena excavata, Clematis terniflora, Clibadium surinamense, Clitoria ternatea, Coreopsis intermedia, Crescentia alata, Cressa cretica, Crotalaria verrucosa, Croton menthodorus, Curio rowleyanus, Dalbergia sissoo, Datura inoxia, Dendrobium bigibbum, Dennstaedtia scabra, Diospyros cathayensis, Diplazium nipponicum, Doniophyton anomalum, Eleutherococcus brachypus, Eleutherococcus sieboldianus, Equisetum bogotense, Eriobotrya japonica, Erythroxylum subracemosum, Eucommia ulmoides, Tetradium glabrifolium, Eupatorium cannabinum, Euphorbia ebracteolata, Evolvulus alsinoides, Fagonia indica, Fagonia latifolia, Fagonia mollis, Ficaria verna, Ficus carica, Fraxinus americana, Fraxinus formosana, Gamocarpha alpina, Geranium robertianum, Glycine max, Glycyrrhiza echinata, Glycyrrhiza macedonica, Goodyera schlechtendaliana, Haematoxylum campechianum, Hedera helix, Heteropappus biennis, Diodella teres, Hosta ventricosa, Humulus lupulus, Hydrangea macrophylla, Ilex dunniana, Ilex paraguariensis, Impatiens balsamina, Iris pseudopumila, Jasminum polyanthum, Juniperus communis, Kandelia candel, Lathyrus articulatus, Lathyrus clymenum , Lathyrus davidii, Lathyrus incurvus, Lathyrus japonicus, Lepidium cartilagineum, Licania apetala, Lespedeza juncea, Ligustrum obtusifolium, Liriodendron chinense, Luculia pinceana, Lycium barbarum, Macrothelypteris torresiana, Magnolia salicifolia, Manihot esculenta, Marah fabacea, Medicago spp., Medicago spp.,, Melia azedarach, Melilotus sulcatus, Mitracarpus hirtus, Monnina sylvatica, Morinda morindoides, Moringa concanensis, Morus nigra, Myrsine africana, Ocimum gratissimum, Oenanthe crocata, Oenothera macrocarpa, Onobrychis arenaria, Onobrychis echidna, Onobrychis grandis, Onobrychis kachetica, Onobrychis viciifolia, Opuntia ficus-indica, Oreocnide rubescens, Osmanthus fortunei, Osmanthus heterophyllus, Paracalyx scariosus, Parietaria officinalis, Parinari anamensis, Parnassia glauca, Persicaria hydropiper, Phaseolus vulgaris, Philadelphus lewisii, Picea abies, Pinaropappus roseus, Planchonella obovata, Pluchea dioscoridis, Polygala amarella, Primula officinalis , Prunus armeniaca, Prunus avium, Prunus cerasus, Prunus dulcis, Pueraria montana, Raoulia tenuicaulis, Rhodiola rosea, Ribes viscosissimum, Robinia neomexicana, Robinia pseudoacacia , Rubus coreanus, Rumex chalepensis, Ruscus aculeatus, Ruta oreojasme, Salvadora persica, Sambucus nigra, Saruma henryi, Micranthes tolmiei, Scaphium affine, Scrophularia ilwensis, Senna italica, Senna montana, Silphium perfoliatum, Solanum incanum, Solanum lycocarpum, Solanum pubescens, Solidago altissima, Solidago virgaurea, Strychnos pseudoquina, Strychnos variabilis, Stylosanthes erecta, Terminalia myriocarpa, Tetraena alba, Thelypteris palustris, Trichosanthes tricuspidata, Trigonella spicata, Trigonella spp., Trillium undulatum, Tripodanthus acutifolius, Umbellularia californica, Valeriana jatamansi, Viburnum plicatum, Vigna radiata, Vigna umbellata, Visnea mocanera, Vitis aestivalis, Volutaria lippii, Warburgia ugandensis, Wisteria floribunda and Tetraena simplex. nicotiflorin. kaempferol 3-rutinoside was first documented in 2012 (PMID: 22677447). Based on a literature review a small amount of articles have been published on Kaempferol 3-rhamno-glucoside (PMID: 23912804).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123563D          

 72 76  0  0  0  0            999 V2000
   -0.0242   -5.5203   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -4.3737   -2.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0137   -4.3257   -2.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -3.2648   -3.8839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0285   -1.9759   -3.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102   -1.7771   -2.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3463   -0.3034   -2.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2284    0.0575   -1.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    1.3895   -0.7384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0910    1.6780   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    1.5841    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    0.6936    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -0.2746    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    0.1561    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.7629    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -2.1077    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -2.9726   -0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092   -2.5585    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615   -1.6408    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    0.5683    3.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    1.4330    4.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.2551    5.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    2.0885    6.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    1.9561    7.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649    3.0904    5.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    3.2647    4.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    4.2480    3.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    2.4373    3.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    2.5731    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    3.4346    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    2.4379   -1.8650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6954    3.7692   -1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    2.0676   -2.8133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5720    2.9444   -3.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    0.6236   -3.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5789    0.3071   -4.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -3.3652   -4.8231 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1660   -4.5341   -5.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -3.4562   -4.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6287   -3.7519   -4.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -4.5698   -2.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6149   -4.5567   -2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -5.6133   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -5.3630   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -6.4720   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -3.4460   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -3.3862   -4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -2.3942   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -2.0900   -3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -0.2243   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    1.4513   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    1.2108    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.4287   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -3.7022   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -3.6140    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -1.9954    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    0.4698    5.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.2369    7.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    3.7217    6.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    4.7571    4.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    2.4999   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    3.7937   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    2.2197   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    3.8403   -3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    0.5289   -3.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    1.0621   -4.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -2.4967   -5.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -4.5238   -6.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -2.5004   -3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -4.3489   -5.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -5.5447   -3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -4.4824   -2.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0  0  0  0
 12 13  1  0  0  0  0
 29 30  2  0  0  0  0
 41 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 39 37  1  0  0  0  0
 13 14  2  0  0  0  0
 25 26  1  0  0  0  0
 14 15  1  0  0  0  0
 26 28  2  0  0  0  0
 15 16  2  0  0  0  0
 37  4  1  0  0  0  0
 16 18  1  0  0  0  0
 21 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 22 23  1  0  0  0  0
 21 28  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 41  1  0  0  0  0
 21 20  1  0  0  0  0
 28 29  1  0  0  0  0
  9 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 35 36  1  0  0  0  0
 33 34  1  0  0  0  0
 29 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 31 32  1  0  0  0  0
  4  5  1  0  0  0  0
 12 20  1  0  0  0  0
 16 17  1  0  0  0  0
 41 42  1  0  0  0  0
  2  1  1  0  0  0  0
 37 38  1  0  0  0  0
  7  6  1  0  0  0  0
  9 10  1  0  0  0  0
 38 68  1  0  0  0  0
 42 72  1  0  0  0  0
 41 71  1  6  0  0  0
  4 47  1  6  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  1  0  0  0
 37 67  1  6  0  0  0
 39 69  1  1  0  0  0
 40 70  1  0  0  0  0
 25 59  1  0  0  0  0
 22 57  1  0  0  0  0
 24 58  1  0  0  0  0
 27 60  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
  9 51  1  1  0  0  0
 35 65  1  6  0  0  0
 36 66  1  0  0  0  0
 33 63  1  1  0  0  0
 34 64  1  0  0  0  0
 31 61  1  6  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  1  0  0  0
 32 62  1  0  0  0  0
 17 54  1  0  0  0  0
M  END

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
   -0.0242   -5.5203   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -4.3737   -2.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0137   -4.3257   -2.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -3.2648   -3.8839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0285   -1.9759   -3.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102   -1.7771   -2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -0.3034   -2.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2284    0.0575   -1.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    1.3895   -0.7384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0910    1.6780   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    1.5841    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    0.6936    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -0.2746    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    0.1561    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.7629    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -2.1077    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -2.9726   -0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092   -2.5585    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615   -1.6408    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    0.5683    3.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    1.4330    4.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.2551    5.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    2.0885    6.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    1.9561    7.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649    3.0904    5.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    3.2647    4.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    4.2480    3.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    2.4373    3.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    2.5731    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    3.4346    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    2.4379   -1.8650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6954    3.7692   -1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    2.0676   -2.8133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5720    2.9444   -3.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    0.6236   -3.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5789    0.3071   -4.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -3.3652   -4.8231 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1660   -4.5341   -5.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -3.4562   -4.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6287   -3.7519   -4.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -4.5698   -2.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6149   -4.5567   -2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -5.6133   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -5.3630   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -6.4720   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -3.4460   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -3.3862   -4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -2.3942   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -2.0900   -3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -0.2243   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    1.4513   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    1.2108    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.4287   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -3.7022   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -3.6140    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -1.9954    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    0.4698    5.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.2369    7.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    3.7217    6.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    4.7571    4.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    2.4999   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    3.7937   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    2.2197   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    3.8403   -3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    0.5289   -3.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    1.0621   -4.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -2.4967   -5.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7350   -2.5004   -3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3914   -5.5447   -3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -4.4824   -2.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0
 12 13  1  0
 29 30  2  0
 41 39  1  0
 23 24  1  0
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 26 27  1  0
 39 37  1  0
 13 14  2  0
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 16 18  1  0
 21 22  2  0
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 21 20  1  0
 28 29  1  0
  9 31  1  0
 31 33  1  0
 33 35  1  0
 35  7  1  0
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 11 10  1  0
 11 12  2  0
 31 32  1  0
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 12 20  1  0
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  2  1  1  0
 37 38  1  0
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  9 10  1  0
 38 68  1  0
 42 72  1  0
 41 71  1  6
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 31 61  1  6
  6 48  1  0
  6 49  1  0
  7 50  1  1
 32 62  1  0
 17 54  1  0
M  END


  Mrv1652306192123563D          

 72 76  0  0  0  0            999 V2000
   -0.0242   -5.5203   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -4.3737   -2.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0137   -4.3257   -2.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -3.2648   -3.8839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0285   -1.9759   -3.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102   -1.7771   -2.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3463   -0.3034   -2.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2284    0.0575   -1.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    1.3895   -0.7384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0910    1.6780   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    1.5841    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    0.6936    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -0.2746    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    0.1561    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.7629    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -2.1077    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -2.9726   -0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0615   -1.6408    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    0.5683    3.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    1.4330    4.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.2551    5.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    2.0885    6.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    1.9561    7.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649    3.0904    5.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    3.2647    4.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    4.2480    3.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    2.4373    3.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    2.5731    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    3.4346    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    2.4379   -1.8650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6954    3.7692   -1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5789    0.3071   -4.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -3.3652   -4.8231 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1660   -4.5341   -5.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -3.4562   -4.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6287   -3.7519   -4.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -4.5698   -2.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6149   -4.5567   -2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -5.6133   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -5.3630   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -6.4720   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -3.4460   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -3.3862   -4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -2.3942   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -2.0900   -3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -0.2243   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    1.4513   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    1.2108    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.4287   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -3.7022   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -3.6140    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -1.9954    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    0.4698    5.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.2369    7.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    3.7217    6.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    4.7571    4.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    2.4999   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    3.7937   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    2.2197   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    3.8403   -3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    0.5289   -3.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    1.0621   -4.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -2.4967   -5.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -4.5238   -6.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -2.5004   -3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -4.3489   -5.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -5.5447   -3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -4.4824   -2.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0  0  0  0
 12 13  1  0  0  0  0
 29 30  2  0  0  0  0
 41 39  1  0  0  0  0
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 39 37  1  0  0  0  0
 13 14  2  0  0  0  0
 25 26  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 16  2  0  0  0  0
 37  4  1  0  0  0  0
 16 18  1  0  0  0  0
 21 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 22 23  1  0  0  0  0
 21 28  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 41  1  0  0  0  0
 21 20  1  0  0  0  0
 28 29  1  0  0  0  0
  9 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 35 36  1  0  0  0  0
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 29 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 31 32  1  0  0  0  0
  4  5  1  0  0  0  0
 12 20  1  0  0  0  0
 16 17  1  0  0  0  0
 41 42  1  0  0  0  0
  2  1  1  0  0  0  0
 37 38  1  0  0  0  0
  7  6  1  0  0  0  0
  9 10  1  0  0  0  0
 38 68  1  0  0  0  0
 42 72  1  0  0  0  0
 41 71  1  6  0  0  0
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 37 67  1  6  0  0  0
 39 69  1  1  0  0  0
 40 70  1  0  0  0  0
 25 59  1  0  0  0  0
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 27 60  1  0  0  0  0
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 18 55  1  0  0  0  0
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  9 51  1  1  0  0  0
 35 65  1  6  0  0  0
 36 66  1  0  0  0  0
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 34 64  1  0  0  0  0
 31 61  1  6  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  1  0  0  0
 32 62  1  0  0  0  0
 17 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

> <INCHI_KEY>
RTATXGUCZHCSNG-QHWHWDPRSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.55983586888965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.5651956533333328

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869688118408544

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372347889256069

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686043788379

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
138.1642

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
   -0.0242   -5.5203   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -4.3737   -2.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0137   -4.3257   -2.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -3.2648   -3.8839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0285   -1.9759   -3.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102   -1.7771   -2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -0.3034   -2.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2284    0.0575   -1.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    1.3895   -0.7384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0910    1.6780   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    1.5841    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    0.6936    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -0.2746    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    0.1561    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.7629    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -2.1077    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5720    2.9444   -3.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    0.6236   -3.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5789    0.3071   -4.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -3.3652   -4.8231 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5129   -3.4562   -4.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6287   -3.7519   -4.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -4.5698   -2.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6149   -4.5567   -2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -5.6133   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -5.3630   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -6.4720   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -3.4460   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -3.3862   -4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -2.3942   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -2.0900   -3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1883    1.4513   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1488   -1.9954    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    0.4698    5.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.2369    7.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    3.7217    6.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    4.7571    4.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    2.4999   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6975   -4.5238   -6.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -2.5004   -3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -4.3489   -5.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -5.5447   -3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -4.4824   -2.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0
 12 13  1  0
 29 30  2  0
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 23 24  1  0
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 13 14  2  0
 25 26  1  0
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 22 23  1  0
 21 28  1  0
  4  3  1  0
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  2 41  1  0
 21 20  1  0
 28 29  1  0
  9 31  1  0
 31 33  1  0
 33 35  1  0
 35  7  1  0
  7  8  1  0
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 35 36  1  0
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  5  6  1  0
 11 10  1  0
 11 12  2  0
 31 32  1  0
  4  5  1  0
 12 20  1  0
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 37 38  1  0
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 41 71  1  6
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  7 50  1  1
 32 62  1  0
 17 54  1  0
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      -0.024  -5.520  -1.117  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.162  -4.374  -2.106  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.014  -4.326  -2.925  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.000  -3.265  -3.884  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.028  -1.976  -3.277  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.210  -1.777  -2.491  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.346  -0.303  -2.078  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.228   0.058  -1.254  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.310   1.389  -0.738  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.091   1.678  -0.033  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.227   1.584   1.339  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.458   0.694   2.075  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.375  -0.275   1.455  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.563   0.156   0.847  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.413  -0.763   0.230  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.069  -2.108   0.213  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.896  -2.973  -0.438  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.909  -2.559   0.833  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.062  -1.641   1.457  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.368   0.568   3.447  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.451   1.433   4.129  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.500   1.255   5.515  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.308   2.088   6.277  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.391   1.956   7.631  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.065   3.090   5.680  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.011   3.265   4.295  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.770   4.248   3.728  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.200   2.437   3.509  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.092   2.573   2.038  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.663   3.435   1.376  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.426   2.438  -1.865  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.695   3.769  -1.387  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.563   2.068  -2.813  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.572   2.944  -3.953  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.438   0.624  -3.295  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.579   0.307  -4.100  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.223  -3.365  -4.823  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.166  -4.534  -5.668  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.513  -3.456  -4.006  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.629  -3.752  -4.868  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.421  -4.570  -2.957  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.615  -4.557  -2.156  0.00  0.00           O+0
HETATM   43  H   UNK     0       0.827  -5.613  -0.437  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.929  -5.363  -0.520  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.158  -6.472  -1.643  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.237  -3.446  -1.526  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.903  -3.386  -4.494  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.130  -2.394  -1.589  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.096  -2.090  -3.056  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.262  -0.224  -1.477  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.188   1.451  -0.082  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.828   1.211   0.836  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.326  -0.429  -0.254  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.344  -3.702  -0.796  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.658  -3.614   0.837  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.149  -1.995   1.929  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.093   0.470   5.974  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.803   1.237   7.920  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.689   3.722   6.306  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.229   4.757   4.415  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.482   2.500  -2.420  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.522   3.794  -0.417  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.533   2.220  -2.323  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.440   3.840  -3.577  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.550   0.529  -3.933  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.662   1.062  -4.720  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.276  -2.497  -5.489  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.698  -4.524  -6.120  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.735  -2.500  -3.517  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.264  -4.349  -5.555  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.391  -5.545  -3.459  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.338  -4.482  -2.819  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3   41    1   46                                             
CONECT    3    4    2                                                       
CONECT    4   37    3    5   47                                             
CONECT    5    6    4                                                       
CONECT    6    5    7   48   49                                             
CONECT    7   35    8    6   50                                             
CONECT    8    7    9                                                       
CONECT    9   31    8   10   51                                             
CONECT   10   11    9                                                       
CONECT   11   29   10   12                                                  
CONECT   12   13   11   20                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   52                                                  
CONECT   15   14   16   53                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   54                                                       
CONECT   18   16   19   55                                                  
CONECT   19   18   13   56                                                  
CONECT   20   21   12                                                       
CONECT   21   22   28   20                                                  
CONECT   22   21   23   57                                                  
CONECT   23   24   25   22                                                  
CONECT   24   23   58                                                       
CONECT   25   23   26   59                                                  
CONECT   26   27   25   28                                                  
CONECT   27   26   60                                                       
CONECT   28   26   21   29                                                  
CONECT   29   30   28   11                                                  
CONECT   30   29                                                            
CONECT   31    9   33   32   61                                             
CONECT   32   31   62                                                       
CONECT   33   31   35   34   63                                             
CONECT   34   33   64                                                       
CONECT   35   33    7   36   65                                             
CONECT   36   35   66                                                       
CONECT   37   39    4   38   67                                             
CONECT   38   37   68                                                       
CONECT   39   40   41   37   69                                             
CONECT   40   39   70                                                       
CONECT   41   39    2   42   71                                             
CONECT   42   41   72                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    4                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    9                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   22                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   41                                                            
CONECT   72   42                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

RDKit          3D

72 76  0  0  0  0  0  0  0  0999 V2000
   -0.0242   -5.5203   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -4.3737   -2.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0137   -4.3257   -2.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -3.2648   -3.8839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0285   -1.9759   -3.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102   -1.7771   -2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -0.3034   -2.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2284    0.0575   -1.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    1.3895   -0.7384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0910    1.6780   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    1.5841    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    0.6936    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -0.2746    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    0.1561    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.7629    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -2.1077    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -2.9726   -0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092   -2.5585    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615   -1.6408    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    0.5683    3.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    1.4330    4.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.2551    5.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    2.0885    6.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    1.9561    7.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649    3.0904    5.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    3.2647    4.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    4.2480    3.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    2.4373    3.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    2.5731    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    3.4346    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    2.4379   -1.8650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6954    3.7692   -1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    2.0676   -2.8133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5720    2.9444   -3.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    0.6236   -3.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5789    0.3071   -4.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -3.3652   -4.8231 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1660   -4.5341   -5.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -3.4562   -4.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6287   -3.7519   -4.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -4.5698   -2.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6149   -4.5567   -2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -5.6133   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -5.3630   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -6.4720   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -3.4460   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -3.3862   -4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -2.3942   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -2.0900   -3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -0.2243   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    1.4513   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    1.2108    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.4287   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -3.7022   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -3.6140    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -1.9954    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    0.4698    5.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.2369    7.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    3.7217    6.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    4.7571    4.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    2.4999   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    3.7937   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    2.2197   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    3.8403   -3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    0.5289   -3.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    1.0621   -4.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -2.4967   -5.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -4.5238   -6.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -2.5004   -3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -4.3489   -5.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -5.5447   -3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -4.4824   -2.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0
 12 13  1  0
 29 30  2  0
 41 39  1  0
 23 24  1  0
 23 25  2  0
 26 27  1  0
 39 37  1  0
 13 14  2  0
 25 26  1  0
 14 15  1  0
 26 28  2  0
 15 16  2  0
 37  4  1  0
 16 18  1  0
 21 22  2  0
 18 19  2  0
 19 13  1  0
 22 23  1  0
 21 28  1  0
  4  3  1  0
  3  2  1  0
  2 41  1  0
 21 20  1  0
 28 29  1  0
  9 31  1  0
 31 33  1  0
 33 35  1  0
 35  7  1  0
  7  8  1  0
  8  9  1  0
 35 36  1  0
 33 34  1  0
 29 11  1  0
  5  6  1  0
 11 10  1  0
 11 12  2  0
 31 32  1  0
  4  5  1  0
 12 20  1  0
 16 17  1  0
 41 42  1  0
  2  1  1  0
 37 38  1  0
  7  6  1  0
  9 10  1  0
 38 68  1  0
 42 72  1  0
 41 71  1  6
  4 47  1  6
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
 37 67  1  6
 39 69  1  1
 40 70  1  0
 25 59  1  0
 22 57  1  0
 24 58  1  0
 27 60  1  0
 14 52  1  0
 15 53  1  0
 18 55  1  0
 19 56  1  0
  9 51  1  1
 35 65  1  6
 36 66  1  0
 33 63  1  1
 34 64  1  0
 31 61  1  6
  6 48  1  0
  6 49  1  0
  7 50  1  1
 32 62  1  0
 17 54  1  0
M  END

View in JSmol

Synonyms

Value	Source
3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	ChEBI
Kaempferol 3-O-(6''-O-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside	ChEBI
Kaempferol-3-O-beta-rutinoside	ChEBI
Nicotiflorin	ChEBI
3-((6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	Generator
3-((6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	Generator
Kaempferol 3-O-(6''-O-a-L-rhamnopyranosyl)-b-D-glucopyranoside	Generator
Kaempferol 3-O-(6''-O-α-L-rhamnopyranosyl)-β-D-glucopyranoside	Generator
Kaempferol-3-O-b-rutinoside	Generator
Kaempferol-3-O-β-rutinoside	Generator
Kaempferol-3-O-rhamanopyranosyl-(1'''-6'')-glucopyranoside	MeSH
Kaempferol-3-O-alpha-L-rhamanopyranosyl-(1'''-6'')-beta-D-glucopyranoside	MeSH

Chemical Formula

C₂₇H₃₀O₁₅

Average Mass

594.5181 Da

Monoisotopic Mass

594.15847 Da

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1

InChI Identifier

InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

InChI Key

RTATXGUCZHCSNG-QHWHWDPRSA-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, 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
Abies amabilis	KNApSAcK Database	22123792
Abies nephrolepis	LOTUS Database	35616633
Acalypha hispida	LOTUS Database	35616633
Acalypha indica	LOTUS Database	35616633
Acer glabrum	LOTUS Database	35616633
Achillea collina	LOTUS Database	35616633
Actinidia spp.	Plant	KNApSAcK
Adiantum capillus-veneris	KNApSAcK Database	22123792
Agave americana var.marginata	KNApSAcK Database	22123792
Agrimonia eupatoria	LOTUS Database	35616633
Akebia quinata	LOTUS Database	35616633
Alangium platanifolium	LOTUS Database	35616633
Alkanna orientalis	KNApSAcK Database	22123792
Allium triquetrum	LOTUS Database	35616633
Allium victorialis	LOTUS Database	35616633
Alpinia zerumbet	LOTUS Database	35616633
Amborella trichopoda	LOTUS Database	35616633
Anisodus luridus	LOTUS Database	35616633
Annona muricata	KNApSAcK Database	22123792
Anthemis cotula	LOTUS Database	35616633
Aristolochia cucurbitifolia	LOTUS Database	35616633
Aristolochia kaempferi	KNApSAcK Database	22123792
Artemisia alba	LOTUS Database	35616633
Artemisia igniaria	LOTUS Database	35616633
Artemisia vulgaris	LOTUS Database	35616633
Ascarina lucida	LOTUS Database	35616633
Aster indicus	LOTUS Database	35616633
Aster koraiensis	LOTUS Database	35616633
Astilbe chinensis	LOTUS Database	35616633
Astragalus adsurgens	LOTUS Database	35616633
Astragalus onobrychis	LOTUS Database	35616633
Astragalus sieberi	LOTUS Database	35616633
Astragalus verrucosus	LOTUS Database	35616633
Atropa belladonna	Plant	KNApSAcK
Azadirachta indica	LOTUS Database	35616633
Bauhinia candicans	KNApSAcK Database	22123792
Bauhinia forficata	LOTUS Database	35616633
Beaumontia grandiflora	LOTUS Database	35616633
Berchemia racemosa	LOTUS Database	35616633
Boehmeria holosericea	KNApSAcK Database	22123792
Boehmeria tricuspis	KNApSAcK Database	22123792
Brachyglottis cassinioides	LOTUS Database	35616633
Bruguiera sexangula var.rhynchopetala	KNApSAcK Database	22123792
Bruguiera x rhynchopetala	LOTUS Database	35616633
Calystegia hederacea	LOTUS Database	35616633
Calystegia japonica	KNApSAcK Database	22123792
Camellia reticulata	LOTUS Database	35616633
Camellia sinensis	KNApSAcK Database	22123792
Campanula barbata	LOTUS Database	35616633
Capparis decidua	LOTUS Database	35616633
Capparis spinosa	LOTUS Database	35616633
Capparis spinosa L.	KNApSAcK Database	22123792
Carthamus tinctorius	KNApSAcK Database	22123792
Casimiroa tetrameria	LOTUS Database	35616633
Cassia hirsuta	KNApSAcK Database	22123792
Cassia spp.	KNApSAcK Database	22123792
Celastrus hindsii	LOTUS Database	35616633
Centaurea hierapolitana	KNApSAcK Database	22123792
Cephalotus follicularis	LOTUS Database	35616633
Chenopodium fremontii	Plant	KNApSAcK
Chenopodium pallidicaule	Plant	KNApSAcK
Chimarrhis turbinata	LOTUS Database	35616633
Chromolaena odorata	LOTUS Database	35616633
Chrozophora tinctoria	LOTUS Database	35616633
Chuquiraga parviflora	LOTUS Database	35616633
Chuquiraga spinosa	LOTUS Database	35616633
Cinnamomum subavenium	LOTUS Database	35616633
Cinnamomum verum	LOTUS Database	35616633
Cistus ladanifer	LOTUS Database	35616633
Cistus ladaniferus	KNApSAcK Database	22123792
Citrus aurantiifolia	LOTUS Database	35616633
Clausena excavata	LOTUS Database	35616633
Clematis terniflora	LOTUS Database	35616633
Clibadium spp.	KNApSAcK Database	22123792
Clibadium surinamense	LOTUS Database	35616633
Clitoria ternata	KNApSAcK Database	22123792
Clitoria ternatea	JEOL database	Kazuma, K., et al, Phytochemistry 62, 229 (2003)
Colubrina asiatica	KNApSAcK Database	22123792
Conyza filaginoides	KNApSAcK Database	22123792
Coreopsis intermedia	LOTUS Database	35616633
Crescentia alata	LOTUS Database	35616633
Cressa cretica	LOTUS Database	35616633
Crotalaria verrucosa	LOTUS Database	35616633
Croton menthodorus	LOTUS Database	35616633
Curio rowleyanus	LOTUS Database	35616633
Dalbergia sissoo	LOTUS Database	35616633
Datura inoxia	LOTUS Database	35616633
Dendrobium bigibbum	LOTUS Database	35616633
Dennstaedtia scabra	LOTUS Database	35616633
Desmanthodium spp.	KNApSAcK Database	22123792
Diospyros cathayensis	LOTUS Database	35616633
Diospyros rhombifolia	KNApSAcK Database	22123792
Diplazium nipponicum	LOTUS Database	35616633
Doniophyton anomalum	LOTUS Database	35616633
Edgeworthia chrysantha	KNApSAcK Database	22123792
Eleutherococcus brachypus	LOTUS Database	35616633
Eleutherococcus sieboldianus	LOTUS Database	35616633
Equisetum bogotense	LOTUS Database	35616633
Equisetum silvaticum	KNApSAcK Database	22123792
Eriobotrya japonica	LOTUS Database	35616633
Erythroxylum subracemosum	LOTUS Database	35616633
Eucommia ulmoides	LOTUS Database	35616633
Eucommia ulmoides Oliv.	KNApSAcK Database	22123792
Euodia fargesii	LOTUS Database	35616633
Eupatorium cannabinum	LOTUS Database	35616633
Euphorbia ebracteolata	LOTUS Database	35616633
Euphorbia geniculata	KNApSAcK Database	22123792
Euphorbia larica	KNApSAcK Database	22123792
Euphorbia magalanta	KNApSAcK Database	22123792
Euphorbia virgata	KNApSAcK Database	22123792
Evolvulus alsinoides	LOTUS Database	35616633
Fagonia indica	LOTUS Database	35616633
Fagonia latifolia	LOTUS Database	35616633
Fagonia mollis	LOTUS Database	35616633
Ficaria verna	LOTUS Database	35616633
Ficus carica	LOTUS Database	35616633
Fraxinus americana	LOTUS Database	35616633
Fraxinus formosana	LOTUS Database	35616633
Fraxinus oxycarba	KNApSAcK Database	22123792
Fumaria parviflora	KNApSAcK Database	22123792
Gamocarpha alpina	LOTUS Database	35616633
Geranium robertianum	LOTUS Database	35616633
Ginkgo biloba	KNApSAcK Database	22123792
Glycine max	LOTUS Database	35616633
Glycyrrhiza echinata	LOTUS Database	35616633
Glycyrrhiza macedonica	LOTUS Database	35616633
Goodyera schlechtendaliana	LOTUS Database	35616633
Haematoxylum campechianum	LOTUS Database	35616633
Hedera helix	LOTUS Database	35616633
Hedyotis herbacea	KNApSAcK Database	22123792
Heteropappus biennis	LOTUS Database	35616633
Hexasepalum teres	LOTUS Database	35616633
Hosta ventricosa	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Hydrangea macrophylla	LOTUS Database	35616633
Ilex dunniana	LOTUS Database	35616633
Ilex paraguariensis	LOTUS Database	35616633
Impatiens balsamina	LOTUS Database	35616633
Iris pseudopumila	LOTUS Database	35616633
Jasminum polyanthum	LOTUS Database	35616633
Juniperus communis	LOTUS Database	35616633
Juniperus communis var.depressa	KNApSAcK Database	22123792
Kandelia candel	LOTUS Database	35616633
Kleinhovia hospita	KNApSAcK Database	22123792
Lathyrus articulatus	Plant	KNApSAcK
Lathyrus clymenum	Plant	KNApSAcK
Lathyrus davidii	LOTUS Database	35616633
Lathyrus incurvus	LOTUS Database	35616633
Lathyrus japonicus	LOTUS Database	35616633
Lepidium cartilagineum	LOTUS Database	35616633
Leptarrhena pyrolifolia	KNApSAcK Database	22123792
Leptobalanus apetalus	LOTUS Database	35616633
Lespedeza juncea	Plant	KNApSAcK
Leucophysalis spp.	KNApSAcK Database	22123792
Ligustrum obtusifolium	LOTUS Database	35616633
Limnanthes douglasii	KNApSAcK Database	22123792
Liriodendron chinense	LOTUS Database	35616633
Luculia pinceana	LOTUS Database	35616633
Lycium barbarum	LOTUS Database	35616633
Macrothelypteris torresiana	LOTUS Database	35616633
Magnolia salicifolia	LOTUS Database	35616633
Manihot esculenta	LOTUS Database	35616633
Marah fabacea	LOTUS Database	35616633
Marrubium velutinum	KNApSAcK Database	22123792
Medicago spp.	Plant	KNApSAcK
Medicago spp.,	Plant	KNApSAcK
Melia azedarach	LOTUS Database	35616633
Melilotus sulcatus	LOTUS Database	35616633
Mitracarpus hirtus	LOTUS Database	35616633
Monnina sylvatica	Plant	KNApSAcK
Montanoa tomentosa	KNApSAcK Database	22123792
Morinda citrifolia	KNApSAcK Database	22123792
Morinda morindoides	LOTUS Database	35616633
Moringa concanensis	LOTUS Database	35616633
Morus nigra	LOTUS Database	35616633
Myrsine africana	LOTUS Database	35616633
Nicotiana spp.	KNApSAcK Database	22123792
Nyctanthes arbor-tristis Linn.	KNApSAcK Database	22123792
Nyctanthes arbortristis	KNApSAcK Database	22123792
Nymphaea candida	KNApSAcK Database	22123792
Ocimum gratissimum	LOTUS Database	35616633
Oenanthe crocata	LOTUS Database	35616633
Oenothera macrocarpa	LOTUS Database	35616633
Onobrychis arenaria	LOTUS Database	35616633
Onobrychis echidna	LOTUS Database	35616633
Onobrychis grandis	LOTUS Database	35616633
Onobrychis kachetica	LOTUS Database	35616633
Onobrychis viciifolia	LOTUS Database	35616633
Opuntia ficus-indica	LOTUS Database	35616633
Oreocnide rubescens	LOTUS Database	35616633
Osmanthus fortunei	LOTUS Database	35616633
Osmanthus heterophyllus	LOTUS Database	35616633
Paesia anfractuosa	KNApSAcK Database	22123792
Paracalyx scariosus	LOTUS Database	35616633
Parietaria officinalis	LOTUS Database	35616633
Parinari anamensis	LOTUS Database	35616633
Parnassia glauca	LOTUS Database	35616633
Pelargonium reniforme	KNApSAcK Database	22123792
Persicaria hydropiper	LOTUS Database	35616633
Phaseolus vulgaris	LOTUS Database	35616633
Philadelphus lewisii	LOTUS Database	35616633
Physalis peruviana	KNApSAcK Database	22123792
Picea abies	LOTUS Database	35616633
Pinaropappus roseus	LOTUS Database	35616633
Pitcairnia spp.	KNApSAcK Database	22123792
Planchonella obovata	LOTUS Database	35616633
Pluchea dioscorides	LOTUS Database	35616633
Polygala amarella	LOTUS Database	35616633
Primula veris	Plant	KNApSAcK
Prunus armeniaca	LOTUS Database	35616633
Prunus avium	LOTUS Database	35616633
Prunus cerasus	LOTUS Database	35616633
Prunus dulcis	LOTUS Database	35616633
Pueraria montana	LOTUS Database	35616633
Raoulia tenuicaulis	LOTUS Database	35616633
Rhodiola rosea	LOTUS Database	35616633
Ribes viscosissimum	LOTUS Database	35616633
Ricinus communis	KNApSAcK Database	22123792
Robinia neomexicana	Plant	KNApSAcK
Robinia pseudoacacia	Plant	KNApSAcK
Rubus coreanus	LOTUS Database	35616633
Rumex chalepensis	Plant	KNApSAcK
Ruscus aculeatus	LOTUS Database	35616633
Ruscus hypoglossum L.	KNApSAcK Database	22123792
Ruta oreojasme	LOTUS Database	35616633
Salvadora persica	LOTUS Database	35616633
Sambucus nigra	LOTUS Database	35616633
Saruma henryi	LOTUS Database	35616633
Saxifraga tolmiei	LOTUS Database	35616633
Scaphium affine	LOTUS Database	35616633
Scorzonera divaricata	KNApSAcK Database	22123792
Scrophularia ilwensis	LOTUS Database	35616633
Senna italica	LOTUS Database	35616633
Senna montana	LOTUS Database	35616633
Silphium perfoliatum	LOTUS Database	35616633
Silphium perfoliatum L.	KNApSAcK Database	22123792
Sinoadina racemosa	KNApSAcK Database	22123792
Solanum incanum	LOTUS Database	35616633
Solanum lycocarpum	LOTUS Database	35616633
Solanum pubescens	LOTUS Database	35616633
Solidago altissima	KNApSAcK Database	22123792
Solidago canadensis var. scabra	Plant	KNApSAcK
Solidago virgaurea	LOTUS Database	35616633
Sophora japonica	KNApSAcK Database	22123792
Spermacoce laevis Roxb.	KNApSAcK Database	22123792
Strychnos pseudoquina	LOTUS Database	35616633
Strychnos spinosa	KNApSAcK Database	22123792
Strychnos variabilis	Plant	KNApSAcK
Stylosanthes erecta	LOTUS Database	35616633
Styphnolobium japonicum	KNApSAcK Database	22123792
Taxus chinensis	KNApSAcK Database	22123792
Terminalia myriocarpa	LOTUS Database	35616633
Tetraena alba	LOTUS Database	35616633
Thelypteris palustris	LOTUS Database	35616633
Tordylium apulum	KNApSAcK Database	22123792
Tribulus terrstris	KNApSAcK Database	22123792
Trichosanthes tricuspidata	LOTUS Database	35616633
Trigonella spicata	Plant	KNApSAcK
Trigonella spp.	Plant	KNApSAcK
Trillium undulatum	LOTUS Database	35616633
Tripodanthus acutifolius	LOTUS Database	35616633
Umbellularia californica	LOTUS Database	35616633
Urtica dioica	KNApSAcK Database	22123792
Valeriana jatamansi	LOTUS Database	35616633
Viburnum plicatum	LOTUS Database	35616633
Vigna radiata	LOTUS Database	35616633
Vigna umbellata	LOTUS Database	35616633
Visnea mocanera	LOTUS Database	35616633
Vitis aestivalis	LOTUS Database	35616633
Volutaria lippii	LOTUS Database	35616633
Warburgia ugandensis	LOTUS Database	35616633
Wisteria floribunda	LOTUS Database	35616633
Zygophyllum simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

rutinoside (CHEBI:69657 )
disaccharide derivative (CHEBI:69657 )
trihydroxyflavone (CHEBI:69657 )
kaempferol O-glucoside (CHEBI:69657 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2285 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.07	ALOGPS
logP	-0.57	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.16 m³·mol⁻¹	ChemAxon
Polarizability	56.56 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB004523

KNApSAcK ID

C00005169

Chemspider ID

4477257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69657

Good Scents ID

rw1700001

References

General References

Kroner A, Marnet N, Andrivon D, Val F: Nicotiflorin, rutin and chlorogenic acid: phenylpropanoids involved differently in quantitative resistance of potato tubers to biotrophic and necrotrophic pathogens. Plant Physiol Biochem. 2012 Aug;57:23-31. doi: 10.1016/j.plaphy.2012.05.006. Epub 2012 May 15. [PubMed:22677447 ]
Kraujalis P, Venskutonis PR, Kraujaliene V, Pukalskas A: Antioxidant properties and preliminary evaluation of phytochemical composition of different anatomical parts of amaranth. Plant Foods Hum Nutr. 2013 Sep;68(3):322-8. doi: 10.1007/s11130-013-0375-8. [PubMed:23912804 ]
Kazuma, K., et al. (2003). Kazuma, K., et al, Phytochemistry 62, 229 (2003). Phytochem..

Showing NP-Card for nicotiflorin. kaempferol 3-rutinoside (NP0030627)

MOL for NP0030627 (nicotiflorin. kaempferol 3-rutinoside)

3D MOL for NP0030627 (nicotiflorin. kaempferol 3-rutinoside)

3D SDF for NP0030627 (nicotiflorin. kaempferol 3-rutinoside)

3D-SDF for NP0030627 (nicotiflorin. kaempferol 3-rutinoside)

PDB for NP0030627 (nicotiflorin. kaempferol 3-rutinoside)

3D PDB for NP0030627 (nicotiflorin. kaempferol 3-rutinoside)

SMILES for NP0030627 (nicotiflorin. kaempferol 3-rutinoside)

INCHI for NP0030627 (nicotiflorin. kaempferol 3-rutinoside)

Structure for NP0030627 (nicotiflorin. kaempferol 3-rutinoside)

3D Structure for NP0030627 (nicotiflorin. kaempferol 3-rutinoside)