NP-MRD: Showing NP-Card for phytol (NP0030852)

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Record Information

Version

2.0

Created at

2021-06-19 22:05:55 UTC

Updated at

2021-06-29 23:59:05 UTC

NP-MRD ID

NP0030852

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phytol

Provided By

JEOL Database JEOL Logo

Description

Phytol, also known as trans-phytol or (e)-phytol, belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Thus, phytol is considered to be an isoprenoid. Phytol exists in all living organisms, ranging from bacteria to humans. Phytol has been detected, but not quantified in, several different foods, such as tree ferns (Cyathea), red grape, partridge berries (Mitchella repens), fruits, and fireweeds (Chamerion angustifolium). This could make phytol a potential biomarker for the consumption of these foods. Phytol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. phytol is found in Abies spectabilis, Abutilon indicum , Acanthospermum australe, Achillea abrotanoides, Achillea filipendulina, Achillea grandifolia, Acrisione denticulata, Adenocaulon himalaicum, Agave americana, Ageratina conyzoides, Ajuga chamaepitys, Albizia zygia, Alibertia edulis, Allium Sativum, Alsophila podophylla, Anchietea pyrifolia, Anchietea salutaris, Anthemis cotula, Apocynum venetum, Arabidopsis thaliana, Argemone mexicana, Aristolochia elegans, Artabotrys hexapetalus, Artabotrys uncinatus , Artemisia annua, Artemisia annua L.cultivar Jwarharti , Artemisia campestris, Artemisia inculta, Artemisia santolinifolia, Asclepias curassavica, Aspilia pluriseta, Aster scaber, Atalantia buxifolia, Aucuba japonica, Baccharis genistelloides, Bellis perennis, Bidens pilosa, Blainvillea acmella, Boerhavia repens, Bombyx mori , Bouchardatia neurococca, Brickellia diffusa, Parasenecio auriculatus, Caesalpinia pulcherrima , Calocedrus formosana, Camellia japonica, Carpesium faberi, Castanopsis fissa, Caulerpa racemosa, Cecropia pachystachya, Centaurea armena, Centaurea calcitrapa, Centaurea sessilis, Centipeda minima, Chamaecyparis formosensis, Chamomilla rectita, Chengiopanax sciadophylloides, Chlamydomonas reinhardtii, Chondrophycus papillosus, Cineraria parvifolia, Cinnamomum kotoense, Cinnamomum sieboldii, Citrus aurantium , Citrus latifolia , Citrus limettioides, Citrus limon , Citrus grandis , Citrus medica , Citrus paradise x Poncirus trifoliata, Citrus paradisi , Citrus reticulata , Citrus reticulate x Citrus sinensis, Citrus sinki x Poncirus trifoliata, Poncirus trifoliata , Citrus sinensis , Clausena dunniana, Conyza aegyptiaca, Croton zambesicus , Cryptomeria japonica, Curcuma pierreana, Cyathea podophylla, Cyperus conglomeratus, Cyperus rotundus L. , Cystoclonium purpureum, Daphne odora, Desmarestia aculeata, Desmos chinensis, Dictyota spiralis, Dumortiera hirsuta, Durvillaea potatorum, Echinophora tournefortii, Elodea canadensis, Erucaria microcarpa, Eupatorium altissimum, Ageratina altissima, Euphorbia lathyris , Euscaphis japonica, Fatsia japonica, Acca sellowiana, Festuca rubra, Fortunella margarita , Fossombronia alaskana, Fucus vesiculosus, Geigeria burkei, Genista tricuspidata, Gracilaria andersoniana, Grangea maderaspatana, Guarea guidonia, Guizotia scabra, Gunnera perpensa, Gymnodinium nagasakiense, Hamamelis virginiana, Hebeclinium macrophyllum, Helichrysum glomeratum, Schefflera taiwaniana, Hoslundia opposita, Houttuynia cordata , Hydrangea chinensis, Hypericum perforatum, Inula japonica, Ipomoea pes-caprae, Isodon coetsa, Jasminum grandiflorum , Juniperus chinensis, Juniperus phoenicea , Juniperus thurifera var.africana, Justicia heterocarpa, Justicia heterocarpa T.ANDERS , Lagerstroemia speciosa, Lantana ukambensis, Laurencia intricata, Laurencia nipponica, Lavandula latifolia, Leiocarpa semicalva, Lemna minor, Chaiturus marrubiastrum, Lepidium meyenii, Leucas volkensii, Leucosceptrum canum, Liabum floribundum, Lindera glauca, Lolium multiflorum, Mandragora officinarum, Marrubium parviflorum, Melaleuca leucadendra, Melaleuca leucadendron , Melampodium cinereum, Microglossa pyrifolia, Milleria quinqueflora, Mollinedia gilgiana, Mollinedia marliae, Montanoa hibiscifolia, Monteverdia ilicifolia, Morinda citrifolia, Morinda citrifolia L. , Murraya paniculata , Mutisia spinosa, Nelumbo lutea, Neolitsea hiiranensis, Nepeta tuberosa, Nervilia aragoana, Nicotiana tabacum , Ocimum gratissimum, Oenanthe javanica, Ononis natrix, Ononis speciosa, Oscillatoria amoena, Parentucellia latifolia, Passiflora incarnata, Apopellia endiviifolia, Pellia epiphylla, Peperomia blanda, Peperomia sui, Persicaria minor, Petasites albus , Petasites hybridus , Phagnalon sordidum, Photinia lucida, Pinus koraiensis , Pinus sibirica, Piper aduncum, Piper auritum, Piper kadsura , Piper lhotzkyanum, Piper rusbyi, Piper sintenense, Pittosporum tobira, Plagiochasma rupestre, Platycodon grandiflorus, Pogostemon benghalensis, Polygonum minus, Poncirus trifoliate x Citrus sinensis, Porella perrottetiana, Porella platyphylla, Primula ovalifolia, Prunella vulgaris, Prunus mume , Prunus zippeliana, Pseudo-nitzschia multistriata, Pulicaria dysenterica, Qualea grandiflora, Radula complanata, Radula perrottetii, Rhizophora mangle, Ricciocarpos natans, Salvia divinorum, Sargassum siliquastrum, Saussurea candicans, Scapania undulata, Schefflera arboricola, Scolochloa festucacea, Scrophularia canina , Scutellaria altissima, Senecio doria, Senecio glaucus, Senecio vulgaris , Senna alexandrina, Senna villosa, Sideritis candicans, Sideritis romana, Sideritis soluta, Sieruela hirta, Smallanthus sonchifolius, Solidago flexicaulis, Solidago nemoralis, Solidago virgaurea, Spermacoce latifolia, Spinacia oleracea , Stellaria pallida, Strobilanthes crispus , Syzygium formosanum, Tagetes lucida, Tamarix aphylla, Tanacetum macrophyllum, Tanacetum vulgare, Terminalia glabrescens, Tetragonotheca repanda, Teucrium pestalozzae, Tilia tomentosa, Toona sinensis , Tradescantia virginiana, Trichilia lepidota, Tridax procumbens, Trifolium pratense , Triticum aestivum , Turnera diffusa , Undaria pinnatifida , Neofinetia falcata, Veronica spicata, Wendlandia formosana, Wiesnerella denudata, Xylopia brasiliensis, Zanthoxylum ailanthoides and Zanthoxylum beecheyanum. phytol was first documented in 1968 (PMID: 4177872). Based on a literature review a small amount of articles have been published on Phytol (PMID: 16435189) (PMID: 15110319) (PMID: 17015885).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306202100053D          

 61 60  0  0  0  0            999 V2000
    1.3579   -4.4142    4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -3.5425    3.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -3.9718    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -5.3241    1.6072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0469   -5.8903    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -2.1208    3.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7243   -1.1306    2.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2617    0.2484    2.9272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2794    1.3328    1.8261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0102    2.6983    2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    1.0248    0.7057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7905    2.0383   -0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5364    2.2846   -1.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2105    1.0361   -1.7784 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5402    1.4346   -2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    0.2418   -2.7592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1758    1.0302   -3.9761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0456    0.1494   -4.8811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4794    0.8474   -6.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3711    2.0632   -5.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.1484   -7.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -4.0289    5.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -4.4134    5.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -5.4565    4.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -3.2798    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -6.0165    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -5.2269    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -5.8426    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -2.1796    4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -1.7063    4.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -1.5225    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -1.0291    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    0.1668    3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.5661    3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    1.3567    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    2.7544    2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    2.8842    3.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    3.5129    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.0383    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    0.9567    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.9980   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    1.7002   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    3.0261   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.7646   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    0.3532   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.5635   -2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    1.8611   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    2.1833   -3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -0.1635   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -0.6313   -3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    1.8939   -3.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    1.4080   -4.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -0.7561   -5.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.1807   -4.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    1.1862   -6.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    2.4941   -6.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287    2.8505   -5.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    1.7922   -5.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    0.3203   -8.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -1.0077   -7.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -0.5219   -6.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 16 14  1  0  0  0  0
  8  7  1  0  0  0  0
 20 19  1  0  0  0  0
  7  6  1  0  0  0  0
 14 13  1  0  0  0  0
  6  2  1  0  0  0  0
 18 17  1  0  0  0  0
  2  3  2  0  0  0  0
 13 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 12 11  1  0  0  0  0
 19 21  1  0  0  0  0
 17 16  1  0  0  0  0
 14 15  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  1  0  0  0  0
 19 18  1  0  0  0  0
  2  1  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 19 55  1  6  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 14 45  1  1  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
  9 35  1  6  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END

     RDKit          3D

 61 60  0  0  0  0  0  0  0  0999 V2000
    1.3579   -4.4142    4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -3.5425    3.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -3.9718    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -5.3241    1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -5.8903    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -2.1208    3.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -1.1306    2.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    0.2484    2.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    1.3328    1.8261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0102    2.6983    2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    1.0248    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    2.0383   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    2.2846   -1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.0361   -1.7784 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5402    1.4346   -2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    0.2418   -2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    1.0302   -3.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    0.1494   -4.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    0.8474   -6.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3711    2.0632   -5.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.1484   -7.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -4.0289    5.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -4.4134    5.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -5.4565    4.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -3.2798    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -6.0165    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -5.2269    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -5.8426    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -2.1796    4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -1.7063    4.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -1.5225    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -1.0291    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    0.1668    3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.5661    3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    1.3567    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    2.7544    2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    2.8842    3.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    3.5129    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.0383    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    0.9567    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.9980   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    1.7002   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    3.0261   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.7646   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    0.3532   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.5635   -2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    1.8611   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    2.1833   -3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -0.1635   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -0.6313   -3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    1.8939   -3.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    1.4080   -4.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -0.7561   -5.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0
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  9 35  1  6
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 10 38  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

  Mrv1652306202100053D          

 61 60  0  0  0  0            999 V2000
    1.3579   -4.4142    4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -3.5425    3.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -3.9718    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -5.3241    1.6072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0469   -5.8903    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -2.1208    3.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7243   -1.1306    2.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2617    0.2484    2.9272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2794    1.3328    1.8261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0102    2.6983    2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    1.0248    0.7057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7905    2.0383   -0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5364    2.2846   -1.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2105    1.0361   -1.7784 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5402    1.4346   -2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    0.2418   -2.7592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1758    1.0302   -3.9761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0456    0.1494   -4.8811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4794    0.8474   -6.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3711    2.0632   -5.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.1484   -7.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -4.0289    5.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -4.4134    5.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -5.4565    4.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -3.2798    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -6.0165    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -5.2269    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -5.8426    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -2.1796    4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -1.7063    4.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -1.5225    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -1.0291    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    0.1668    3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.5661    3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    1.3567    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    2.7544    2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    2.8842    3.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    3.5129    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.0383    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    0.9567    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.9980   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    1.7002   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    3.0261   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.7646   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    0.3532   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.5635   -2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    1.8611   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    2.1833   -3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -0.1635   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -0.6313   -3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    1.8939   -3.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    1.4080   -4.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -0.7561   -5.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.1807   -4.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    1.1862   -6.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4946    0.3203   -8.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -1.0077   -7.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
 16 14  1  0  0  0  0
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 20 19  1  0  0  0  0
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 13 12  1  0  0  0  0
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  4  5  1  0  0  0  0
 12 11  1  0  0  0  0
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 17 16  1  0  0  0  0
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 11  9  1  0  0  0  0
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  2  1  1  0  0  0  0
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 16 50  1  0  0  0  0
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 13 44  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
  9 35  1  6  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 15 46  1  0  0  0  0
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 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030852

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1

> <INCHI_KEY>
BOTWFXYSPFMFNR-PYDDKJGSSA-N

> <FORMULA>
C20H40O

> <MOLECULAR_WEIGHT>
296.539

> <EXACT_MASS>
296.307915908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
40.325465267323764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol

> <ALOGPS_LOGP>
7.89

> <JCHEM_LOGP>
7.038550290000001

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.330030451338093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217044680584718

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
96.23729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 60  0  0  0  0  0  0  0  0999 V2000
    1.3579   -4.4142    4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -3.5425    3.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -3.9718    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -5.3241    1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -5.8903    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -2.1208    3.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -1.1306    2.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    0.2484    2.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    1.3328    1.8261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0102    2.6983    2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    1.0248    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5364    2.2846   -1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.0361   -1.7784 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5402    1.4346   -2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    0.2418   -2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    1.0302   -3.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    0.1494   -4.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    0.8474   -6.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3711    2.0632   -5.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.1484   -7.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -4.0289    5.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -4.4134    5.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -5.4565    4.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -3.2798    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7569    1.8939   -3.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0
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  3  4  1  0
  4  5  1  0
 12 11  1  0
 19 21  1  0
 17 16  1  0
 14 15  1  0
 11  9  1  0
  9 10  1  0
 19 18  1  0
  2  1  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 19 55  1  6
 18 53  1  0
 18 54  1  0
 17 51  1  0
 17 52  1  0
 16 49  1  0
 16 50  1  0
 14 45  1  1
 13 43  1  0
 13 44  1  0
 12 41  1  0
 12 42  1  0
 11 39  1  0
 11 40  1  0
  9 35  1  6
  8 33  1  0
  8 34  1  0
  7 31  1  0
  7 32  1  0
  6 29  1  0
  6 30  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.358  -4.414   4.519  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.288  -3.543   3.289  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.585  -3.972   2.045  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.051  -5.324   1.607  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.047  -5.890   0.780  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.839  -2.121   3.608  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.724  -1.131   2.440  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.262   0.248   2.927  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.279   1.333   1.826  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.010   2.698   2.469  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.737   1.025   0.706  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.791   2.038  -0.445  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.536   2.285  -1.174  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.210   1.036  -1.778  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.540   1.435  -2.429  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.323   0.242  -2.759  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.176   1.030  -3.976  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.046   0.149  -4.881  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.479   0.847  -6.184  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.371   2.063  -5.927  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.212  -0.148  -7.086  0.00  0.00           C+0
HETATM   22  H   UNK     0       2.116  -4.029   5.208  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.392  -4.413   5.035  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.603  -5.457   4.308  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.504  -3.280   1.208  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.258  -6.016   2.424  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.967  -5.227   1.017  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.216  -5.843   1.283  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.139  -2.180   4.104  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.543  -1.706   4.342  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.010  -1.523   1.708  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.696  -1.029   1.942  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.747   0.167   3.352  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.922   0.566   3.745  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.290   1.357   1.400  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.008   2.754   2.868  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.706   2.884   3.295  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.142   3.513   1.751  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.530   0.038   0.279  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.741   0.957   1.144  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.164   2.998  -0.069  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.544   1.700  -1.167  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.360   3.026  -1.963  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.238   2.765  -0.480  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.462   0.353  -0.957  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.037   0.564  -2.869  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.220   1.861  -1.683  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.401   2.183  -3.215  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.541  -0.164  -2.218  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.889  -0.631  -3.110  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.757   1.894  -3.640  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.675   1.408  -4.554  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.481  -0.756  -5.138  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.932  -0.181  -4.324  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.582   1.186  -6.717  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.721   2.494  -6.871  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.829   2.850  -5.395  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.251   1.792  -5.333  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.495   0.320  -8.035  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.574  -1.008  -7.317  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.124  -0.522  -6.608  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    6    3    1                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5   26   27                                             
CONECT    5    4   28                                                       
CONECT    6    7    2   29   30                                             
CONECT    7    8    6   31   32                                             
CONECT    8    9    7   33   34                                             
CONECT    9    8   11   10   35                                             
CONECT   10    9   36   37   38                                             
CONECT   11   12    9   39   40                                             
CONECT   12   13   11   41   42                                             
CONECT   13   14   12   43   44                                             
CONECT   14   16   13   15   45                                             
CONECT   15   14   46   47   48                                             
CONECT   16   14   17   49   50                                             
CONECT   17   18   16   51   52                                             
CONECT   18   17   19   53   54                                             
CONECT   19   20   21   18   55                                             
CONECT   20   19   56   57   58                                             
CONECT   21   19   59   60   61                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

RDKit          3D

61 60  0  0  0  0  0  0  0  0999 V2000
    1.3579   -4.4142    4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -3.5425    3.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -3.9718    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -5.3241    1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -5.8903    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -2.1208    3.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -1.1306    2.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    0.2484    2.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    1.3328    1.8261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0102    2.6983    2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    1.0248    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    2.0383   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    2.2846   -1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.0361   -1.7784 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5402    1.4346   -2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    0.2418   -2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    1.0302   -3.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    0.1494   -4.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    0.8474   -6.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3711    2.0632   -5.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.1484   -7.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -4.0289    5.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -4.4134    5.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -5.4565    4.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -3.2798    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -6.0165    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -5.2269    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -5.8426    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -2.1796    4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -1.7063    4.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -1.5225    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -1.0291    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    0.1668    3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.5661    3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    1.3567    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    2.7544    2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    2.8842    3.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    3.5129    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.0383    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    0.9567    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.9980   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    1.7002   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    3.0261   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.7646   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    0.3532   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.5635   -2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    1.8611   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    2.1833   -3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -0.1635   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -0.6313   -3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    1.8939   -3.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    1.4080   -4.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -0.7561   -5.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.1807   -4.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    1.1862   -6.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    2.4941   -6.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287    2.8505   -5.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    1.7922   -5.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    0.3203   -8.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -1.0077   -7.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -0.5219   -6.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 16 14  1  0
  8  7  1  0
 20 19  1  0
  7  6  1  0
 14 13  1  0
  6  2  1  0
 18 17  1  0
  2  3  2  0
 13 12  1  0
  3  4  1  0
  4  5  1  0
 12 11  1  0
 19 21  1  0
 17 16  1  0
 14 15  1  0
 11  9  1  0
  9 10  1  0
 19 18  1  0
  2  1  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 19 55  1  6
 18 53  1  0
 18 54  1  0
 17 51  1  0
 17 52  1  0
 16 49  1  0
 16 50  1  0
 14 45  1  1
 13 43  1  0
 13 44  1  0
 12 41  1  0
 12 42  1  0
 11 39  1  0
 11 40  1  0
  9 35  1  6
  8 33  1  0
  8 34  1  0
  7 31  1  0
  7 32  1  0
  6 29  1  0
  6 30  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(2E,7R,11R)-3,7,11,15-Tetramethyl-2-hexadecen-1-ol	ChEBI
trans-Phytol	ChEBI
3,7,11,15-Tetramethylhexadec-2-en-1-ol	HMDB
(e)-Phytol	HMDB
(7R,11R,2E)-Phytol	PhytoBank
(E,R,R)-Phytol	PhytoBank

Chemical Formula

C₂₀H₄₀O

Average Mass

296.5390 Da

Monoisotopic Mass

296.30792 Da

IUPAC Name

(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol

Traditional Name

phytol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1

InChI Key

BOTWFXYSPFMFNR-PYDDKJGSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	FooDB
Abies spectabilis	LOTUS Database	35616633
Abutilon indicum	Plant	KNApSAcK
Acanthospermum australe	LOTUS Database	35616633
Achillea abrotanoides	LOTUS Database	35616633
Achillea filipendulina	LOTUS Database	35616633
Achillea grandifolia	LOTUS Database	35616633
Acrisione denticulata	LOTUS Database	35616633
Actinidia chinensis	FooDB	FooDB
Adenocaulon himalaicum	LOTUS Database	35616633
Agaricus bisporus	FooDB	FooDB
Agave	FooDB	FooDB
Agave americana	LOTUS Database	35616633
Ageratina conyzoides	Plant	KNApSAcK
Ajuga chamaepitys	LOTUS Database	35616633
Albizia zygia	LOTUS Database	35616633
Alibertia edulis	LOTUS Database	35616633
Allium ampeloprasum	FooDB	FooDB
Allium ascalonicum	FooDB	FooDB
Allium cepa	FooDB	FooDB
Allium cepa L.	FooDB	FooDB
Allium fistulosum	FooDB	FooDB
Allium sativum	Plant	KNApSAcK
Allium schoenoprasum	FooDB	FooDB
Allium tuberosum	FooDB	FooDB
Aloysia triphylla	FooDB	FooDB
Alsophila podophylla	LOTUS Database	35616633
Amaranthus	FooDB	FooDB
Amelanchier alnifolia	FooDB	FooDB
Anacardium occidentale	FooDB	FooDB
Ananas comosus	FooDB	FooDB
Anchietea pyrifolia	LOTUS Database	35616633
Anchietea salutaris	LOTUS Database	35616633
Anethum graveolens	FooDB	FooDB
Angelica keiskei	FooDB	FooDB
Angelica sinensis	KNApSAcK Database	22123792
Annona cherimola	FooDB	FooDB
Annona muricata	FooDB	FooDB
Annona reticulata	FooDB	FooDB
Annona squamosa	FooDB	FooDB
Anthemis cotula	LOTUS Database	35616633
Anthriscus cerefolium	FooDB	FooDB
Apium graveolens	FooDB	FooDB
Apium graveolens var. dulce	FooDB	FooDB
Apium graveolens var. rapaceum	FooDB	FooDB
Apium graveolens var. secalinum	FooDB	FooDB
Apocynum venetum	LOTUS Database	35616633
Arabidopsis thaliana	Plant	KNApSAcK
Arachis hypogaea	FooDB	FooDB
Arctium lappa	FooDB	FooDB
Argemone mexicana	LOTUS Database	35616633
Aristolochia elegans	LOTUS Database	35616633
Armoracia rusticana	FooDB	FooDB
Artabotrys hexapetalus	LOTUS Database	35616633
Artabotrys uncinatus	Plant	KNApSAcK
Artemisia annua	JEOL database	Brown, G. D., et al, Phytochemistry 64, 303 (2003)
Artemisia annua L.cultivar Jwarharti	Plant	KNApSAcK
Artemisia campestris	LOTUS Database	35616633
Artemisia dracunculus	FooDB	FooDB
Artemisia inculta	LOTUS Database	35616633
Artemisia santolinifolia	LOTUS Database	35616633
Artemisia scoparia	KNApSAcK Database	22123792
Artemisia vulgaris	FooDB	FooDB
Artocarpus altilis	FooDB	FooDB
Artocarpus heterophyllus	FooDB	FooDB
Asclepias curassavica	LOTUS Database	35616633
Asparagus officinalis	FooDB	PHYTOHUB
Aspilia pluriseta	LOTUS Database	35616633
Aster scaber	LOTUS Database	35616633
Atalantia buxifolia	LOTUS Database	35616633
Attalea speciosa	FooDB	FooDB
Aucuba japonica	LOTUS Database	35616633
Auricularia auricula-judae	FooDB	FooDB
Auricularia polytricha	FooDB	FooDB
Avena sativa L.	FooDB	FooDB
Averrhoa carambola	FooDB	FooDB
Baccharis genistelloides	LOTUS Database	35616633
Basella alba	FooDB	FooDB
Bellis perennis	LOTUS Database	35616633
Benincasa hispida	FooDB	FooDB
Bertholletia excelsa	FooDB	FooDB
Beta vulgaris	FooDB	FooDB
Beta vulgaris ssp. cicla	FooDB	FooDB
Bidens pilosa	LOTUS Database	35616633
Blainvillea acmella	LOTUS Database	35616633
Boerhavia repens	LOTUS Database	35616633
Bombyx mori	Animalia	KNApSAcK
Borago officinalis	FooDB	FooDB
Bouchardatia neurococca	LOTUS Database	35616633
Brassica alboglabra	FooDB	FooDB
Brassica juncea	FooDB	FooDB
Brassica napus	FooDB	FooDB
Brassica napus var. napus	FooDB	FooDB
Brassica oleracea	FooDB	FooDB
Brassica oleracea var. botrytis	FooDB	FooDB
Brassica oleracea var. capitata	FooDB	FooDB
Brassica oleracea var. gemmifera	FooDB	FooDB
Brassica oleracea var. gongylodes	FooDB	FooDB
Brassica oleracea var. italica	FooDB	FooDB
Brassica oleracea var. sabauda	FooDB	FooDB
Brassica oleracea var. viridis	FooDB	FooDB
Brassica rapa	FooDB	FooDB
Brassica rapa ssp. chinensis	FooDB	FooDB
Brassica rapa var. pekinensis	FooDB	FooDB
Brassica rapa var. rapa	FooDB	FooDB
Brassica ruvo	FooDB	FooDB
Brickellia diffusa	LOTUS Database	35616633
Brosimum alicastrum	FooDB	FooDB
Byrsonima crassifolia	FooDB	FooDB
Cacalia auriculata	LOTUS Database	35616633
Caesalpinia pulcherrima	Plant	KNApSAcK
Cajanus cajan	FooDB	FooDB
Calocedrus formosana	LOTUS Database	35616633
Camellia japonica	LOTUS Database	35616633
Cananga odorata	KNApSAcK Database	22123792
Canarium ovatum	FooDB	FooDB
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	FooDB
Capparis spinosa	FooDB	FooDB
Capsicum annuum	FooDB	FooDB
Capsicum annuum L.	FooDB	FooDB
Capsicum annuum var. annuum	FooDB	FooDB
Capsicum chinense	FooDB	FooDB
Capsicum pubescens	FooDB	FooDB
Carica papaya L.	FooDB	FooDB
Carissa macrocarpa	FooDB	FooDB
Carpesium faberi	LOTUS Database	35616633
Carthamus tinctorius	FooDB	FooDB
Carum carvi	FooDB	FooDB
Carya	FooDB	FooDB
Carya illinoinensis	FooDB	FooDB
Castanea	FooDB	FooDB
Castanea crenata	FooDB	FooDB
Castanea mollissima	FooDB	FooDB
Castanea sativa	FooDB	FooDB
Castanopsis fissa	LOTUS Database	35616633
Caulerpa racemosa	LOTUS Database	35616633
Cecropia pachystachya	LOTUS Database	35616633
Centaurea armena	Plant	KNApSAcK
Centaurea calcitrapa	LOTUS Database	35616633
Centaurea sessilis	Plant	KNApSAcK
Centipeda minima	LOTUS Database	35616633
Ceratonia siliqua	FooDB	FooDB
Chamaecyparis formosensis	Plant	KNApSAcK
Chamaemelum nobile	FooDB	FooDB
Chamerion angustifolium	FooDB	FooDB
Chamomilla rectita	Plant	KNApSAcK
Chengiopanax sciadophylloides	LOTUS Database	35616633
Chenopodium album	FooDB	FooDB
Chenopodium quinoa	FooDB	FooDB
Chlamydomonas reinhardtii	LOTUS Database	35616633
Chondrophycus papillosus	LOTUS Database	35616633
Chrysanthemum coronarium	FooDB	FooDB
Cicer arietinum	FooDB	FooDB
Cichorium endivia	FooDB	FooDB
Cichorium intybus	FooDB	FooDB
Cineraria parvifolia	LOTUS Database	35616633
Cinnamomum	FooDB	FooDB
Cinnamomum aromaticum	FooDB	FooDB
Cinnamomum kotoense	LOTUS Database	35616633
Cinnamomum sieboldii	LOTUS Database	35616633
Cinnamomum verum	FooDB	FooDB
Cirsium	FooDB	FooDB
Citrullus lanatus	FooDB	FooDB
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	FooDB
Citrus aurantiifolia	FooDB	FooDB
Citrus aurantium	Plant	KNApSAcK
Citrus latifolia	Plant	KNApSAcK
Citrus limettioides	Plant	KNApSAcK
Citrus limon	Plant	KNApSAcK
Citrus maxima	Plant	KNApSAcK
Citrus medica	Plant	KNApSAcK
Citrus paradise x Poncirus trifoliata	Plant	KNApSAcK
Citrus paradisi	Plant	KNApSAcK
Citrus reticulata	Plant	KNApSAcK
Citrus reticulate x Citrus sinensis	Plant	KNApSAcK
Citrus sinki x Poncirus trifoliata	Plant	KNApSAcK
Citrus trifoliata	Plant	KNApSAcK
Citrus X sinensis (L.) Osbeck (pro. sp.)	Plant	KNApSAcK
Clausena dunniana	LOTUS Database	35616633
Cocos nucifera	FooDB	FooDB
Coffea arabica L.	FooDB	FooDB
Coffea canephora	FooDB	FooDB
Colocasia esculenta	FooDB	FooDB
Conyza aegyptiaca	LOTUS Database	35616633
Corchorus olitorius	FooDB	FooDB
Coriandrum sativum L.	FooDB	FooDB
Corylus	FooDB	FooDB
Corylus avellana	FooDB	FooDB
Crateva religiosa	FooDB	FooDB
Crocus sativus	FooDB	FooDB
Croton zambesicus	Plant	KNApSAcK
Cryptomeria japonica	LOTUS Database	35616633
Cucumis melo	FooDB	FooDB
Cucumis metuliferus	FooDB	FooDB
Cucumis sativus L.	FooDB	FooDB
Cucurbita	FooDB	FooDB
Cucurbita maxima	FooDB	FooDB
Cucurbita moschata	FooDB	FooDB
Cuminum cyminum	FooDB	FooDB
Curcuma longa	FooDB	FooDB
Curcuma pierreana	LOTUS Database	35616633
Cyathea podophylla	Plant	KNApSAcK
Cydonia oblonga	FooDB	FooDB
Cymbopogon citratus	FooDB	FooDB
Cynara cardunculus	FooDB	FooDB
Cynara scolymus	FooDB	FooDB
Cyperus conglomeratus	LOTUS Database	35616633
Cyperus rotundus	Plant	KNApSAcK
Cystoclonium purpureum	LOTUS Database	35616633
Daphne odora	LOTUS Database	35616633
Daucus carota	KNApSAcK Database	22123792
Daucus carota ssp. sativus	FooDB	FooDB
Desmarestia aculeata	LOTUS Database	35616633
Desmos chinensis	LOTUS Database	35616633
Dictyota spiralis	LOTUS Database	35616633
Dimocarpus longan	FooDB	FooDB
Dioscorea	FooDB	FooDB
Dioscorea pentaphylla	FooDB	FooDB
Diospyros	FooDB	FooDB
Diospyros kaki	FooDB	FooDB
Diospyros virginiana	FooDB	FooDB
Dumortiera hirsuta	LOTUS Database	35616633
Durio zibethinus	FooDB	FooDB
Durvillaea potatorum	LOTUS Database	35616633
Dysphania ambrosioides	FooDB	FooDB
Echinophora tournefortii	LOTUS Database	35616633
Elaeis	FooDB	FooDB
Eleocharis dulcis	FooDB	FooDB
Elettaria cardamomum	FooDB	FooDB
Elodea canadensis	LOTUS Database	35616633
Empetrum nigrum	FooDB	FooDB
Eragrostis tef	FooDB	FooDB
Eriobotrya japonica	FooDB	FooDB
Eruca vesicaria subsp. Sativa	FooDB	FooDB
Erucaria microcarpa	LOTUS Database	35616633
Eugenia javanica	FooDB	FooDB
Eugenia uniflora	FooDB	FooDB
Eupatorium altissimum	LOTUS Database	35616633
Eupatorium rugosum	LOTUS Database	35616633
Euphorbia lathyris	Plant	KNApSAcK
Euscaphis japonica	LOTUS Database	35616633
Eutrema japonicum	FooDB	FooDB
Fagopyrum esculentum	FooDB	FooDB
Fagopyrum tataricum	FooDB	FooDB
Fagus	FooDB	FooDB
Fatsia japonica	LOTUS Database	35616633
Feijoa sellowiana	Plant	KNApSAcK
Festuca rubra	LOTUS Database	35616633
Ficus carica	FooDB	FooDB
Flammulina velutipes	FooDB	FooDB
Foeniculum vulgare	FooDB	FooDB
Fortunella margarita	Plant	KNApSAcK
Fossombronia alaskana	LOTUS Database	35616633
Fragaria x ananassa	FooDB	FooDB
Fucus vesiculosus	LOTUS Database	35616633
Garcinia mangostana	FooDB	FooDB
Gaylussacia baccata	FooDB	FooDB
Geigeria burkei	LOTUS Database	35616633
Genista tricuspidata	LOTUS Database	35616633
Ginkgo biloba	FooDB	FooDB
Glycine max	FooDB	FooDB
Gossypium	FooDB	FooDB
Gracilaria andersoniana	--	KNApSAcK
Grangea maderaspatana	LOTUS Database	35616633
Grifola frondosa	FooDB	FooDB
Guarea guidonia	LOTUS Database	35616633
Guizotia scabra	LOTUS Database	35616633
Gunnera perpensa	LOTUS Database	35616633
Gymnodinium nagasakiense	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Hebeclinium macrophyllum	LOTUS Database	35616633
Hedysarum alpinum	FooDB	FooDB
Helianthus annuus L.	FooDB	FooDB
Helianthus tuberosus	FooDB	FooDB
Helichrysum glomeratum	LOTUS Database	35616633
Heptapleurum taiwanianum	LOTUS Database	35616633
Hibiscus sabbariffa	FooDB	FooDB
Hippophae rhamnoides	FooDB	FooDB
Hordeum vulgare	FooDB	FooDB
Hoslundia opposita	LOTUS Database	35616633
Houttuynia cordata	Plant	KNApSAcK
Hydrangea chinensis	Plant	KNApSAcK
Hypericum perforatum	LOTUS Database	35616633
Hyssopus officinalis L.	FooDB	FooDB
Illicium verum	FooDB	FooDB
Inula japonica	LOTUS Database	35616633
Ipomoea aquatica	FooDB	FooDB
Ipomoea batatas	FooDB	FooDB
Ipomoea pes-caprae	LOTUS Database	35616633
Isodon coetsa	LOTUS Database	35616633
Jasminum grandiflorum	Plant	KNApSAcK
Juglans	FooDB	FooDB
Juglans ailanthifolia	FooDB	FooDB
Juglans cinerea	FooDB	FooDB
Juglans nigra L.	FooDB	FooDB
Juglans regia	FooDB	FooDB
Juniperus chinensis	LOTUS Database	35616633
Juniperus phoenicea	Plant	KNApSAcK
Juniperus scopulorum	KNApSAcK Database	22123792
Juniperus thurifera var.africana	Plant	KNApSAcK
Justicia heterocarpa	LOTUS Database	35616633
Justicia heterocarpa T.ANDERS	Plant	KNApSAcK
Lablab purpureus	FooDB	FooDB
Lactuca sativa	FooDB	PHYTOHUB
Lagenaria siceraria	FooDB	FooDB
Lagerstroemia speciosa	LOTUS Database	35616633
Lantana ukambensis	LOTUS Database	35616633
Lathyrus sativus	FooDB	FooDB
Laurencia intricata	LOTUS Database	35616633
Laurencia nipponica	LOTUS Database	35616633
Laurus nobilis L.	FooDB	FooDB
Lavandula latifolia	LOTUS Database	35616633
Leiocarpa semicalva	LOTUS Database	35616633
Lemna minor	LOTUS Database	35616633
Lens culinaris	FooDB	FooDB
Lentinus edodes	FooDB	FooDB
Leonurus marrubiastrum	LOTUS Database	35616633
Lepidium meyenii	LOTUS Database	35616633
Lepidium sativum	FooDB	FooDB
Leucas volkensii	LOTUS Database	35616633
Leucosceptrum canum	LOTUS Database	35616633
Levisticum officinale	FooDB	FooDB
Liabum floribundum	LOTUS Database	35616633
Lindera glauca	LOTUS Database	35616633
Linum usitatissimum	FooDB	FooDB
Litchi chinensis	FooDB	FooDB
Lolium multiflorum	LOTUS Database	35616633
Luffa aegyptiaca	FooDB	FooDB
Lupinus	FooDB	FooDB
Lupinus albus	FooDB	FooDB
Macadamia	FooDB	FooDB
Macadamia tetraphylla	FooDB	FooDB
Malpighia emarginata	FooDB	FooDB
Malus	FooDB	FooDB
Malus pumila	FooDB	FooDB
Mammea americana	FooDB	FooDB
Mandragora autumnalis	KNApSAcK Database	22123792
Mandragora officinarum	LOTUS Database	35616633
Mangifera indica	FooDB	FooDB
Manihot esculenta	FooDB	FooDB
Manilkara zapota	FooDB	FooDB
Maranta arundinacea	FooDB	FooDB
Marrubium parviflorum	LOTUS Database	35616633
Matricaria recutita	FooDB	FooDB
Matteuccia struthiopteris	FooDB	FooDB
Medicago sativa	FooDB	FooDB
Melaleuca leucadendra	LOTUS Database	35616633
Melaleuca leucadendron	Plant	KNApSAcK
Melampodium cinereum	LOTUS Database	35616633
Melissa officinalis L.	FooDB	FooDB
Mentha	FooDB	FooDB
Mentha aquatica	FooDB	FooDB
Mentha arvensis	FooDB	FooDB
Mentha spicata	FooDB	FooDB
Mentha x piperita	FooDB	FooDB
Mespilus germanica	FooDB	FooDB
Metroxylon sagu	FooDB	FooDB
Microglossa pyrifolia	LOTUS Database	35616633
Milleria quinqueflora	LOTUS Database	35616633
Mollinedia gilgiana	LOTUS Database	35616633
Mollinedia marliae	Plant	KNApSAcK
Momordica charantia	FooDB	FooDB
Montanoa hibiscifolia	LOTUS Database	35616633
Monteverdia ilicifolia	LOTUS Database	35616633
Morchellaceae	FooDB	FooDB
Morella rubra	FooDB	FooDB
Morinda citrifolia	LOTUS Database	35616633
Morinda citrifolia L.	Plant	KNApSAcK
Moringa oleifera	FooDB	FooDB
Morus	FooDB	FooDB
Morus nigra	FooDB	FooDB
Murraya paniculata	Plant	KNApSAcK
Musa acuminata	FooDB	FooDB
Musa x paradisiaca	FooDB	FooDB
Mutisia spinosa	LOTUS Database	35616633
Myrica	FooDB	FooDB
Myristica fragrans	KNApSAcK Database	22123792
Nelumbo	FooDB	FooDB
Nelumbo lutea	LOTUS Database	35616633
Nelumbo nucifera	FooDB	FooDB
Neolitsea hiiranensis	LOTUS Database	35616633
Nepeta tuberosa	LOTUS Database	35616633
Nephelium lappaceum	FooDB	FooDB
Nervilia aragoana	LOTUS Database	35616633
Nicotiana tabacum	Plant	KNApSAcK
Nuphar lutea	FooDB	FooDB
Ocimum basilicum	FooDB	FooDB
Ocimum gratissimum	LOTUS Database	35616633
Oenanthe javanica	LOTUS Database	35616633
Oenothera biennis	FooDB	FooDB
Olea europaea	FooDB	FooDB
Ononis natrix	LOTUS Database	35616633
Ononis speciosa	LOTUS Database	35616633
Opuntia	FooDB	FooDB
Opuntia cochenillifera	FooDB	FooDB
Opuntia macrorhiza	FooDB	FooDB
Origanum majorana	FooDB	FooDB
Origanum onites	FooDB	FooDB
Origanum vulgare	FooDB	FooDB
Origanum X majoricum	FooDB	FooDB
Oryza rufipogon	FooDB	FooDB
Oryza sativa	FooDB	FooDB
Oscillatoria amoena	LOTUS Database	35616633
Pachyrhizus erosus	FooDB	FooDB
Panax ginseng	FooDB	FooDB
Panax quinquefolium	KNApSAcK Database	22123792
Pangium edule	FooDB	FooDB
Panicum miliaceum	FooDB	FooDB
Parentucellia latifolia	LOTUS Database	35616633
Passiflora edulis	FooDB	FooDB
Passiflora incarnata	LOTUS Database	35616633
Pastinaca sativa	FooDB	FooDB
Pediomelum esculentum	FooDB	FooDB
Pellia endiviifolia	LOTUS Database	35616633
Pellia epiphylla	Plant	KNApSAcK
Peperomia blanda	LOTUS Database	35616633
Peperomia sui	Plant	KNApSAcK
Perideridia oregana	FooDB	FooDB
Persea americana	FooDB	FooDB
Persicaria minor	LOTUS Database	35616633
Petasites albus	Plant	KNApSAcK
Petasites hybridus	Plant	KNApSAcK
Petasites japonicus	FooDB	FooDB
Petroselinum crispum	FooDB	FooDB
Phagnalon sordidum	Plant	KNApSAcK
Phaseolus coccineus	FooDB	FooDB
Phaseolus lunatus	FooDB	FooDB
Phaseolus vulgaris	FooDB	FooDB
Phoenix dactylifera	FooDB	FooDB
Photinia lucida	LOTUS Database	35616633
Photinia melanocarpa	FooDB	FooDB
Phyllostachys edulis	FooDB	FooDB
Physalis	FooDB	FooDB
Physalis philadelphica var. immaculata	FooDB	FooDB
Phytolacca americana	FooDB	FooDB
Pimenta dioica	FooDB	FooDB
Pimpinella anisum	FooDB	FooDB
Pinus	FooDB	FooDB
Pinus edulis	FooDB	FooDB
Pinus koraiensis	Plant	KNApSAcK
Pinus sibirica	Plant	KNApSAcK
Piper aduncum	LOTUS Database	35616633
Piper auritum	LOTUS Database	35616633
Piper kadsura	Plant	KNApSAcK
Piper lhotzkyanum	Plant	KNApSAcK
Piper nigrum L.	FooDB	FooDB
Piper rusbyi	LOTUS Database	35616633
Piper sintenense	LOTUS Database	35616633
Pistacia vera	FooDB	FooDB
Pisum sativum	FooDB	FooDB
Pittosporum tobira	LOTUS Database	35616633
Plagiochasma rupestre	LOTUS Database	35616633
Platycodon grandiflorus	LOTUS Database	35616633
Pleurotus ostreatus	FooDB	FooDB
Pogostemon benghalensis	LOTUS Database	35616633
Polygonum alpinum	FooDB	FooDB
Polygonum minus	Plant	KNApSAcK
Poncirus trifoliate x Citrus sinensis	Plant	KNApSAcK
Porella perrottetiana	LOTUS Database	35616633
Porella platyphylla	LOTUS Database	35616633
Portulaca oleracea	FooDB	FooDB
Pouteria sapota	FooDB	FooDB
Primula ovalifolia	Plant	KNApSAcK
Prunella vulgaris	LOTUS Database	35616633
Prunus armeniaca	FooDB	FooDB
Prunus avium	FooDB	FooDB
Prunus avium L.	FooDB	FooDB
Prunus cerasus	FooDB	FooDB
Prunus domestica	FooDB	FooDB
Prunus dulcis	FooDB	FooDB
Prunus mume	Plant	KNApSAcK
Prunus persica	FooDB	FooDB
Prunus persica var. nucipersica	FooDB	FooDB
Prunus persica var. persica	FooDB	FooDB
Prunus tomentosa	FooDB	FooDB
Prunus virginiana	FooDB	FooDB
Prunus zippeliana	LOTUS Database	35616633
Pseudo-nitzschia multistriata	LOTUS Database	35616633
Psidium cattleianum	FooDB	FooDB
Psidium guajava	FooDB	FooDB
Psophocarpus tetragonolobus	FooDB	FooDB
Pulicaria dysenterica	LOTUS Database	35616633
Punica granatum	FooDB	FooDB
Pyrus communis	FooDB	FooDB
Pyrus pyrifolia	FooDB	FooDB
Qualea grandiflora	LOTUS Database	35616633
Quercus	FooDB	FooDB
Radula complanata	LOTUS Database	35616633
Radula perrottetii	LOTUS Database	35616633
Raphanus sativus	FooDB	FooDB
Raphanus sativus var. longipinnatus	FooDB	FooDB
Raphanus sativus var. sativus	FooDB	FooDB
Rheum rhabarbarum	FooDB	FooDB
Rhizophora mangle	LOTUS Database	35616633
Ribes aureum	FooDB	FooDB
Ribes glandulosum	FooDB	FooDB
Ribes nigrum	FooDB	FooDB
Ribes rubrum	FooDB	FooDB
Ribes uva-crispa	FooDB	FooDB
Ricciocarpos natans	LOTUS Database	35616633
Rosa	FooDB	FooDB
Rubus arcticus	FooDB	FooDB
Rubus chamaemorus	FooDB	FooDB
Rubus idaeus	FooDB	FooDB
Rubus occidentalis	FooDB	FooDB
Rubus spectabilis	FooDB	FooDB
Rumex	FooDB	FooDB
Rumex acetosa	FooDB	FooDB
Rumex articus	FooDB	FooDB
Sagittaria latifolia	FooDB	FooDB
Salix pulchra	FooDB	FooDB
Salvia divinorum	LOTUS Database	35616633
Salvia elegans	FooDB	FooDB
Salvia hispanica	FooDB	FooDB
Salvia officinalis	FooDB	FooDB
Salvia rosmarinus	FooDB	FooDB
Sambucus nigra	FooDB	FooDB
Sambucus nigra L.	FooDB	FooDB
Sargassum siliquastrum	LOTUS Database	35616633
Satureja hortensis L.	FooDB	FooDB
Satureja montana	FooDB	FooDB
Saussurea candicans	LOTUS Database	35616633
Scapania undulata	LOTUS Database	35616633
Schefflera arboricola	LOTUS Database	35616633
Scolochloa festucacea	LOTUS Database	35616633
Scorzonera hispanica	FooDB	FooDB
Scrophularia canina	Plant	KNApSAcK
Scutellaria altissima	LOTUS Database	35616633
Secale cereale	FooDB	FooDB
Sechium edule	FooDB	FooDB
Senecio doria	LOTUS Database	35616633
Senecio glaucus	LOTUS Database	35616633
Senecio vulgaris	Plant	KNApSAcK
Senna alexandrina	LOTUS Database	35616633
Senna villosa	LOTUS Database	35616633
Sesamum indicum	FooDB	FooDB
Sesbania bispinosa	FooDB	FooDB
Sideritis candicans	LOTUS Database	35616633
Sideritis romana	LOTUS Database	35616633
Sideritis soluta	Plant	KNApSAcK
Sieruela hirta	LOTUS Database	35616633
Sinapis alba	FooDB	FooDB
Sisymbrium	FooDB	FooDB
Smallanthus sonchifolius	LOTUS Database	35616633
Solanum lycopersicum	FooDB	FooDB
Solanum lycopersicum var. cerasiforme	FooDB	FooDB
Solanum lycopersicum var. lycopersicum	FooDB	FooDB
Solanum melongena	FooDB	FooDB
Solanum quitoense	FooDB	FooDB
Solanum tuberosum	FooDB	FooDB
Solidago flexicaulis	LOTUS Database	35616633
Solidago nemoralis	LOTUS Database	35616633
Solidago virgaurea	LOTUS Database	35616633
Sorbus aucuparia	FooDB	FooDB
Sorghum bicolor	FooDB	FooDB
Spermacoce latifolia	LOTUS Database	35616633
Spinacia oleracea	Plant	KNApSAcK
Stellaria pallida	Plant	KNApSAcK
Strobilanthes crispus	Plant	KNApSAcK
Syzygium aromaticum	FooDB	FooDB
Syzygium cumini	FooDB	FooDB
Syzygium formosanum	Plant	KNApSAcK
Syzygium jambos	FooDB	FooDB
Tagetes lucida	LOTUS Database	35616633
Tamarindus indica	FooDB	FooDB
Tamarix aphylla	LOTUS Database	35616633
Tanacetum macrophyllum	Plant	KNApSAcK
Tanacetum vulgare	LOTUS Database	35616633
Taraxacum officinale	FooDB	FooDB
Terminalia glabrescens	LOTUS Database	35616633
Tetragonia tetragonioides	FooDB	FooDB
Tetragonotheca repanda	LOTUS Database	35616633
Teucrium pestalozzae	LOTUS Database	35616633
Thelesperma	FooDB	FooDB
Thymus pulegioides	FooDB	FooDB
Thymus vulgaris	FooDB	FooDB
Tilia cordata	FooDB	FooDB
Tilia L.	FooDB	FooDB
Tilia tomentosa	LOTUS Database	35616633
Toona sinensis	Plant	KNApSAcK
Tradescantia virginiana	LOTUS Database	35616633
Tragopogon porrifolius	FooDB	FooDB
Trichilia lepidota	LOTUS Database	35616633
Tridax procumbens	LOTUS Database	35616633
Trifolium pratense	Plant	KNApSAcK
Trigonella foenum-graecum	FooDB	FooDB
Triticum	FooDB	FooDB
Triticum aestivum	Plant	KNApSAcK
Triticum durum	FooDB	FooDB
Triticum spelta	FooDB	FooDB
Triticum turanicum	FooDB	FooDB
Turnera diffusa	Plant	KNApSAcK
Typha angustifolia	FooDB	FooDB
Undaria pinnatifida	Chromalveolata	KNApSAcK
Vaccinium	FooDB	FooDB
Vaccinium angustifolium	FooDB	FooDB
Vaccinium angustifolium X Vaccinium corymbosum	FooDB	FooDB
Vaccinium arboreum	FooDB	FooDB
Vaccinium corymbosum	FooDB	FooDB
Vaccinium deliciosum	FooDB	FooDB
Vaccinium elliottii	FooDB	FooDB
Vaccinium macrocarpon	FooDB	FooDB
Vaccinium myrtilloides	FooDB	FooDB
Vaccinium myrtillus	FooDB	FooDB
Vaccinium ovalifolium	FooDB	FooDB
Vaccinium ovatum	FooDB	FooDB
Vaccinium oxycoccos	FooDB	FooDB
Vaccinium parvifolium	FooDB	FooDB
Vaccinium reticulatum	FooDB	FooDB
Vaccinium stamineum	FooDB	FooDB
Vaccinium uliginosum	FooDB	FooDB
Vaccinium vitis-idaea	FooDB	FooDB
Valerianella locusta	FooDB	FooDB
Vanda falcata	LOTUS Database	35616633
Vanilla	FooDB	FooDB
Verbena officinalis	FooDB	FooDB
Veronica spicata	Plant	KNApSAcK
Viburnum edule	FooDB	FooDB
Vicia faba	FooDB	PHYTOHUB
Vigna aconitifolia	FooDB	FooDB
Vigna angularis	FooDB	FooDB
Vigna mungo	FooDB	FooDB
Vigna radiata	FooDB	FooDB
Vigna umbellata	FooDB	FooDB
Vigna unguiculata	FooDB	FooDB
Vigna unguiculata ssp. cylindrica	FooDB	FooDB
Vigna unguiculata ssp. unguiculata	FooDB	FooDB
Vigna unguiculata var. sesquipedalis	FooDB	FooDB
Vitis	FooDB	FooDB
Vitis aestivalis	FooDB	FooDB
Vitis labrusca	FooDB	FooDB
Vitis rotundifolia	FooDB	FooDB
Vitis vinifera L.	FooDB	FooDB
Wendlandia formosana	LOTUS Database	35616633
Wiesnerella denudata	LOTUS Database	35616633
Xanthosoma sagittifolium	FooDB	FooDB
Xylopia brasiliensis	Plant	KNApSAcK
Zanthoxylum ailanthoides	LOTUS Database	35616633
Zanthoxylum beecheyanum	LOTUS Database	35616633
Zea mays L.	FooDB	FooDB
Zingiber officinale	FooDB	FooDB
Zizania	FooDB	FooDB
Zizania aquatica	FooDB	FooDB
Ziziphus zizyphus	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

diterpenoid (CHEBI:17327 )
long-chain primary fatty alcohol (CHEBI:17327 )
Acyclic diterpenoids (C01389 )
Linear diterpenes (C01389 )
Acyclic diterpenoids (LMPR0104010002 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.89	ALOGPS
logP	7.04	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	96.24 m³·mol⁻¹	ChemAxon
Polarizability	40.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0002019

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Phytol

METLIN ID

391

PubChem Compound

5280435

PDB ID

Not Available

ChEBI ID

17327

Good Scents ID

rw1040391

References

General References

Baxter JH: Absorption of chlorophyll phytol in normal man and in patients with Refsum's disease. J Lipid Res. 1968 Sep;9(5):636-41. [PubMed:4177872 ]
van den Brink DM, van Miert JM, Wanders RJ: A novel assay for the prenatal diagnosis of Sjogren-Larsson syndrome. J Inherit Metab Dis. 2005;28(6):965-9. doi: 10.1007/s10545-005-0115-9. [PubMed:16435189 ]
van den Brink DM, van Miert JN, Dacremont G, Rontani JF, Jansen GA, Wanders RJ: Identification of fatty aldehyde dehydrogenase in the breakdown of phytol to phytanic acid. Mol Genet Metab. 2004 May;82(1):33-7. doi: 10.1016/j.ymgme.2004.01.019. [PubMed:15110319 ]
Gloerich J, van den Brink DM, Ruiter JP, van Vlies N, Vaz FM, Wanders RJ, Ferdinandusse S: Metabolism of phytol to phytanic acid in the mouse, and the role of PPARalpha in its regulation. J Lipid Res. 2007 Jan;48(1):77-85. doi: 10.1194/jlr.M600050-JLR200. Epub 2006 Oct 2. [PubMed:17015885 ]
Brown, G. D., et al. (2003). Brown, G. D., et al, Phytochemistry 64, 303 (2003). Phytochem..

Showing NP-Card for phytol (NP0030852)

MOL for NP0030852 (phytol)

3D MOL for NP0030852 (phytol)

3D SDF for NP0030852 (phytol)

3D-SDF for NP0030852 (phytol)

PDB for NP0030852 (phytol)

3D PDB for NP0030852 (phytol)

SMILES for NP0030852 (phytol)

INCHI for NP0030852 (phytol)

Structure for NP0030852 (phytol)

3D Structure for NP0030852 (phytol)