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Showing NP-Card for terpineol (NP0234869)

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Record Information
Version2.0
Created at2022-09-06 17:10:42 UTC
Updated at2022-09-06 17:10:42 UTC
NP-MRD IDNP0234869
Secondary Accession NumbersNone
Natural Product Identification
Common Nameterpineol
DescriptionAlpha-Terpineol, also known as 1-α-terpineol or 1-menthene-8-ol, belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. terpineol is found in Abies alba, Abies sachalinensis, Abies sibirica, Achillea abrotanoides, Achillea millefolium, Achillea moschata, Acokanthera oblongifolia, Acorus calamus, Aframomum angustifolium, Aframomum daniellii, Aframomum melegueta, Agathosma betulina, Ageratum conyzoides, Aloysia citrodora, Aloysia triphylla, Alpinia chinensis, Alpinia conchigera, Alpinia galanga, Alpinia latilabris, Alpinia zerumbet, Ambrosiozyma monospora, Ananas comosus, Anethum graveolens, Annona muricata, Annona squamosa, Anthemis aciphylla, Anthemis cotula, Aristolochia asclepiadifolia, Artemisia annua, Artemisia arborescens, Artemisia argyi, Artemisia austriaca, Artemisia capillaris, Artemisia dubia, Artemisia halophila, Artemisia herba-alba, Artemisia lagocephala, Artemisia salsoloides, Artemisia scoparia, Artemisia sericea, Artemisia sieberi, Artemisia tridentata, Artemisia vulgaris, Asarum canadense, Asarum megacalyx, Asarum trigynum, Aspalathus linearis, Aster scaber, Athamanta macedonica, Aucoumea klaineana, Austrobaileya scandens, Austromyrtus dulcis, Baccharis articulata, Baccharis dracunculifolia, Backhousia angustifolia, Bellis perennis, Betula alnoides, Blepharocalyx tweediei, Boswellia sacra, Bothriochloa pertusa, Bupleurum fruticosum, Caesulia axillaris, Callistemon linearis, Callistemon rigidus, Callitropsis nootkatensis, Calyptranthes spruceana, Camellia sinensis, Cananga odorata, Canarium zeylanicum, Canella winterana, Cannabis sativa, Hyptis spicigera, Cantinoa mutabilis, Carica papaya, Carpesium abrotanoides, Carum carvi, Catha edulis, Cedrus libani, Centella asiatica, Chaenomeles speciosa, Chaerophyllum bulbosum, Chaerophyllum macrospermum, Chamaecyparis lawsoniana, Chamaecyparis obtusa, Chamaecyparis pisifera, Chromolaena odorata, Cichorium endivia, Cinnamomum camphora, Cinnamomum osmophloeum, Cinnamomum sieboldii, Cinnamomum verum, Cistus incanus, Citrus aurantium, Citrus bergamia, Citrus iyo, Citrus junos, Citrus limon, Citrus medica, Citrus natsudaidai, Citrus paradisi, Citrus reticulata, Citrus sinensis, Citrus unshiu, Citrus wilsonii, Cleistopholis patens, Cleonia lusitanica, Clinopodium carolinianum, Clinopodium gilliesii, Clinopodium grandiflorum, Clinopodium serpyllifolium, Coffea arabica, Commiphora gurreh, Coriandrum sativum, Corymbia citriodora, Croton jacobinensis, Cryptomeria japonica, Cuminum cyminum, Cunila microcephala, Cupressus sempervirens, Curcuma aeruginosa, Curcuma longa, Curcuma pierreana, Curcuma xanthorrhiza, Cymbopogon citratus, Cymbopogon flexuosus, Solanum betaceum, Dacrydium nausoriense, Daucus carota, Diplotaenia cachrydifolia, Echinophora tournefortii, Elettaria cardamomum, Elsholtzia ciliata, Elsholtzia fruticosa, Elsholtzia pilosa, Ephedra sinica, Erigeron canadensis, Coespeletia timotensis, Etlingera elatior, Eucalyptus apodophylla, Eucalyptus bosistoana, Eucalyptus brassiana, Eucalyptus bridgesiana, Eucalyptus camaldulensis, Eucalyptus ceratocorys, Eucalyptus cloeziana, Eucalyptus cunninghamii, Eucalyptus dealbata, Eucalyptus delegatensis, Eucalyptus globulus, Eucalyptus mitchelliana, Eucalyptus nitens, Eucalyptus odorata, Eucalyptus pulverulenta, Eucalyptus radiata, Eugenia dysenterica, Ferulago nodosa, Fragaria moschata, Fragaria ananassa, Garcinia mangostana, Geum heterocarpum, Glycyrrhiza glabra, Gossypium hirsutum, Grindelia pulchella, Guarea macrophylla, Gundelia tournefortii, Gymnodinium nagasakiense, Hamamelis virginiana, Hedychium spicatum, Helianthus annuus, Helichrysum amorginum, Helichrysum italicum, Helichrysum odoratissimum, Heracleum dissectum, Hesperis matronalis, Hesperozygis rhododon, Heteropyxis natalensis, Heterotheca subaxillaris, Hippia frutescens, Homalomena occulta, Houttuynia cordata, Humulus lupulus, Hypericum gentianoides, Hypericum hyssopifolium, Mesosphaerum suaveolens, Ichthyothere terminalis, Ilex paraguariensis, Illicium verum, Ipomoea batatas, Jasminum grandiflorum, Juniperus communis, Juniperus drupacea, Juniperus monticola, Juniperus scopulorum, Kunzea pauciflora, Kunzea salina, Lagoecia cuminoides, Lantana camara, Lantana ukambensis, Larix gmelinii, Larix occidentalis, Larix sibirica, Laurus nobilis, Lavandula angustifolia, Lavandula latifolia, Lavandula stoechas, Lepechinia chamaedryoides, Lepechinia floribunda, Leptospermum scoparium, Levisticum officinale, Ligusticum chuanxiong, Lindera sericea, Lippia alba, Lippia graveolens, Phyla nodiflora, Lippia origanoides, Lippia rehmannii, Liquidambar styraciflua, Litchi chinensis, Litsea cubeba, Litsea glaucescens, Lonicera japonica, Lychnophora ericoides, Matricaria chamomilla, Melaleuca alternifolia, Melaleuca linariifolia, Melaleuca quinquenervia, Melissa officinalis, Mentha piperita, Mentha pulegium, Mentha spicata, Methylosinus trichosporium, Micromeria biflora, Micromeria maderensis, Micromeria teneriffae, Mikania cordifolia, Minthostachys andina, Mitracarpus hirtus, Monarda citriodora, Monarda fistulosa, Myrcianthes cisplatensis, Myrcianthes fragrans, Myrciaria floribunda, Myristica fragrans, Myrrhis odorata, Myrtus communis, Narcissus tazetta, Nelumbo lutea, Nepeta binaloudensis, Nepeta nepetella, Nepeta nuda, Nepeta racemosa, Nicotiana alata, Ocimum basilicum, Ocimum campechianum, Ocimum gratissimum, Ocimum kilimandscharicum, Ocimum tenuiflorum, Ocotea longifolia, Oenanthe aquatica, Olearia phlogopappa, Origanum acutidens, Origanum adanense, Origanum cordifolium, Origanum husnucan-baseri, Origanum hypericifolium, Origanum majorana, Origanum majoricum, Origanum minutiflorum, Origanum onites, Origanum ramonense, Origanum sipyleum, Origanum syriacum, Origanum vulgare, Osbornia octodonta, Osmitopsis asteriscoides, Paeonia lactiflora, Pandanus tectorius, Pectis elongata, Pelargonium citronellum, Pelargonium endlicherianum, Pelargonium quercifolium, Pelargonium vitifolium, Perilla frutescens, Persea americana, Petroselinum crispum, Peucedanum zenkeri, Phaseolus vulgaris, Phyla dulcis, Picea abies, Picea glehnii, Picea koraiensis, Picea rubens, Picea schrenkiana, Picea sitchensis, Pimenta racemosa, Pimpinella anisum, Pinus cembra, Pinus densiflora, Pinus koraiensis, Pinus ponderosa, Pinus sylvestris, Piper auritum, Piper fimbriulatum, Piper guineense, Piper nigrum, Piper regnellii, Piper sylvestre, Pistacia integerrima, Pistacia lentiscus, Pistacia vera, Pittosporum balfourii, Pittosporum tobira, Pityophthorus pityographus, Plumeria rubra, Podisus maculiventris, Poliomintha incana, Polygala senega, Populus alba, Prunus armeniaca, Pseudotsuga menziesii, Psiadia altissima, Psidium salutare, Pulicaria arabica, Pycnanthemum floridanum, Quercus agrifolia, Renealmia floribunda, Rhodiola rosea, Robinia pseudoacacia, Salvia caespitosa, Salvia cinnabarina, Salvia columbariae, Salvia cuspidata, Salvia dorisiana, Salvia fruticosa, Salvia hydrangea, Salvia officinalis, Salvia rosmarinus, Salvia sclarea, Santiria trimera, Santolina chamaecyparissus, Santolina corsica, Satureja cuneifolia, Satureja spicigera, Saxifraga stolonifera, Scandix australis, Schinus molle, Sequoia sempervirens, Sequoiadendron giganteum, Sideritis athoa, Sideritis chamaedryfolia, Sideritis tragoriganum, Solanum tuberosum, Solidago odora, Spondias mombin, Stachys aegyptiaca, Stachys glutinosa, Stachys recta, Stevia rebaudiana, Swertia japonica, Syzygium formosanum, Syzygium nervosum, Tamarindus indica, Tanacetum parthenium, Tanacetum vulgare, Tetradenia riparia, Teucrium cyprium, Teucrium salviastrum, Thapsia garganica, Thryptomene saxicola, Thuja occidentalis, Thuja plicata, Thymbra capitata, Thymbra spicata, Thymus broussonetii, Thymus cilicicus, Thymus citriodorus, Thymus eigii, Thymus longicaulis, Thymus marschallianus, Thymus saturejoides, Thymus sibthorpii, Thymus sipyleus, Thymus vulgaris, Thymus zygioides, Tithonia diversifolia, Toddalia asiatica, Tordylium apulum, Trachyspermum ammi, Tricholoma matsutake, Trigonotis peduncularis, Umbellularia californica, Uvariopsis tripetala, Vaccinium ashei, Valeriana officinalis, Vanilla planifolia, Vasconcellea heilbornii, Viburnum dilatatum, Virola surinamensis, Vitex agnus-castus, Vitex negundo, Vitis rotundifolia, Vitis vinifera, Xanthium strumarium, Xenophyllum poposum, Xylopia aethiopica, Xylopia aromatica, Zanthoxylum armatum, Zanthoxylum bungeanum, Zanthoxylum chalybeum, Zanthoxylum simulans, Zea mays, Zieria arborescens, Zingiber mioga, Zingiber officinale and Zingiber zerumbet. Alpha-Terpineol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0234869 (terpineol)


  Mrv1652307301920042D          

 11 11  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for NP0234869 (terpineol)

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.7554   -0.2356   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -0.0900   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -0.8686    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -0.8190    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    0.3169   -0.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9290    0.2870   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    0.3227    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -0.9885   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    1.4093   -0.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    0.4244   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    0.9047   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    0.6951   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -0.9849   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -0.6385    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114   -1.6033    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -0.7385    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -1.8050    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    1.2662    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    1.0357    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    0.7888    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -0.6724    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380   -1.7876   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -1.2408   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -0.8091   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    2.1820   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -0.5541   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    1.2137   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.8436   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    1.1459   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 10  1  0
 10 11  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  1
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
M  END
Download

3D SDF for NP0234869 (terpineol)


  Mrv1652307301920042D          

 11 11  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC(CC1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3

> <INCHI_KEY>
WUOACPNHFRMFPN-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.067339630299955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

> <JCHEM_LOGP>
2.1742975076666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.402266970394027

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8732484271496527

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.46189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
terpineol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0234869 (terpineol)

Download
PDB for NP0234869 (terpineol)
HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    1    4    5                                                  
CONECT    9    6    7   10                                                  
CONECT   10    2    3    9   11                                             
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0234869 (terpineol)
Download
SMILES for NP0234869 (terpineol)
CC1=CCC(CC1)C(C)(C)O
Download
INCHI for NP0234869 (terpineol)
InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3
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View in JSmol
Synonyms
ValueSource
1-alpha-TerpineolChEBI
1-Menthene-8-olChEBI
1-Methyl-4-isopropyl-1-cyclohexen-8-olChEBI
1-Methyl-4-isopropyl-1-cyclohexene-8-olChEBI
2-(4-Methyl-3-cyclohexenyl)-2-propanolChEBI
alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanolChEBI
DL-alpha-TerpineolKegg
1-a-TerpineolGenerator
1-Α-terpineolGenerator
a,a,4-Trimethyl-3-cyclohexene-1-methanolGenerator
Α,α,4-trimethyl-3-cyclohexene-1-methanolGenerator
DL-a-TerpineolGenerator
DL-Α-terpineolGenerator
a-TerpineolGenerator
Α-terpineolGenerator
Chemical FormulaC10H18O
Average Mass154.2530 Da
Monoisotopic Mass154.13577 Da
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
Traditional Nameterpineol
CAS Registry NumberNot Available
SMILES
CC1=CCC(CC1)C(C)(C)O
InChI Identifier
InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3
InChI KeyWUOACPNHFRMFPN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abies albaLOTUS Database
Abies sachalinensisLOTUS Database
Abies sibiricaLOTUS Database
Achillea abrotanoidesLOTUS Database
Achillea millefoliumLOTUS Database
Achillea moschataLOTUS Database
Acokanthera oblongifoliaLOTUS Database
Acorus calamusLOTUS Database
Aframomum angustifoliumLOTUS Database
Aframomum danielliiLOTUS Database
Aframomum meleguetaLOTUS Database
Agathosma betulinaLOTUS Database
Ageratum conyzoidesLOTUS Database
Aloysia citrodoraLOTUS Database
Aloysia triphyllaLOTUS Database
Alpinia chinensisLOTUS Database
Alpinia conchigeraLOTUS Database
Alpinia galangaLOTUS Database
Alpinia latilabrisLOTUS Database
Alpinia zerumbetLOTUS Database
Ambrosiozyma monosporaLOTUS Database
Ananas comosusLOTUS Database
Anethum graveolensLOTUS Database
Annona muricataLOTUS Database
Annona squamosaLOTUS Database
Anthemis aciphyllaLOTUS Database
Anthemis cotulaLOTUS Database
Aristolochia asclepiadifoliaLOTUS Database
Artemisia annuaLOTUS Database
Artemisia arborescensLOTUS Database
Artemisia argyiLOTUS Database
Artemisia austriacaLOTUS Database
Artemisia capillarisLOTUS Database
Artemisia dubiaLOTUS Database
Artemisia halophilaLOTUS Database
Artemisia herba-albaLOTUS Database
Artemisia lagocephalaLOTUS Database
Artemisia salsoloidesLOTUS Database
Artemisia scopariaLOTUS Database
Artemisia sericeaLOTUS Database
Artemisia sieberiLOTUS Database
Artemisia tridentataLOTUS Database
Artemisia vulgarisLOTUS Database
Asarum canadenseLOTUS Database
Asarum megacalyxLOTUS Database
Asarum trigynumLOTUS Database
Aspalathus linearisLOTUS Database
Aster scaberLOTUS Database
Athamanta macedonicaLOTUS Database
Aucoumea klaineanaLOTUS Database
Austrobaileya scandensLOTUS Database
Austromyrtus dulcisLOTUS Database
Baccharis articulataLOTUS Database
Baccharis dracunculifoliaLOTUS Database
Backhousia angustifoliaLOTUS Database
Bellis perennisLOTUS Database
Betula alnoidesLOTUS Database
Blepharocalyx tweedieiLOTUS Database
Boswellia sacraLOTUS Database
Bothriochloa pertusaLOTUS Database
Bupleurum fruticosumLOTUS Database
Caesulia axillarisLOTUS Database
Callistemon linearisLOTUS Database
Callistemon rigidusLOTUS Database
Callitropsis nootkatensisLOTUS Database
Calyptranthes spruceanaLOTUS Database
Camellia sinensisLOTUS Database
Cananga odorataLOTUS Database
Canarium zeylanicumLOTUS Database
Canella winteranaLOTUS Database
Cannabis sativaLOTUS Database
Cantinoa americanaLOTUS Database
Cantinoa mutabilisLOTUS Database
Carica papayaLOTUS Database
Carpesium abrotanoidesLOTUS Database
Carum carviLOTUS Database
Catha edulisLOTUS Database
Cedrus libaniLOTUS Database
Centella asiaticaLOTUS Database
Chaenomeles speciosaLOTUS Database
Chaerophyllum bulbosumLOTUS Database
Chaerophyllum macrospermumLOTUS Database
Chamaecyparis lawsonianaLOTUS Database
Chamaecyparis obtusaLOTUS Database
Chamaecyparis pisiferaLOTUS Database
Chromolaena odorataLOTUS Database
Cichorium endiviaLOTUS Database
Cinnamomum camphoraLOTUS Database
Cinnamomum osmophloeumLOTUS Database
Cinnamomum sieboldiiLOTUS Database
Cinnamomum verumLOTUS Database
Cistus incanusLOTUS Database
Citrus aurantiumLOTUS Database
Citrus bergamiaLOTUS Database
Citrus iyoLOTUS Database
Citrus junosLOTUS Database
Citrus limonLOTUS Database
Citrus medicaLOTUS Database
Citrus natsudaidaiLOTUS Database
Citrus paradisiLOTUS Database
Citrus reticulataLOTUS Database
Citrus sinensisLOTUS Database
Citrus unshiuLOTUS Database
Citrus wilsoniiLOTUS Database
Cleistopholis patensLOTUS Database
Cleonia lusitanicaLOTUS Database
Clinopodium carolinianumLOTUS Database
Clinopodium gilliesiiLOTUS Database
Clinopodium grandiflorumLOTUS Database
Clinopodium serpyllifoliumLOTUS Database
Coffea arabicaLOTUS Database
Commiphora gurrehLOTUS Database
Coriandrum sativumLOTUS Database
Corymbia citriodoraLOTUS Database
Croton jacobinensisLOTUS Database
Cryptomeria japonicaLOTUS Database
Cuminum cyminumLOTUS Database
Cunila microcephalaLOTUS Database
Cupressus sempervirensLOTUS Database
Curcuma aeruginosaLOTUS Database
Curcuma longaLOTUS Database
Curcuma pierreanaLOTUS Database
Curcuma xanthorrhizaLOTUS Database
Cymbopogon citratusLOTUS Database
Cymbopogon flexuosusLOTUS Database
Cyphomandra betaceaLOTUS Database
Dacrydium nausorienseLOTUS Database
Daucus carotaLOTUS Database
Diplotaenia cachrydifoliaLOTUS Database
Echinophora tournefortiiLOTUS Database
Elettaria cardamomumLOTUS Database
Elsholtzia ciliataLOTUS Database
Elsholtzia fruticosaLOTUS Database
Elsholtzia pilosaLOTUS Database
Ephedra sinicaLOTUS Database
Erigeron canadensisLOTUS Database
Espeletia timotensisLOTUS Database
Etlingera elatiorLOTUS Database
Eucalyptus apodophyllaLOTUS Database
Eucalyptus bosistoanaLOTUS Database
Eucalyptus brassianaLOTUS Database
Eucalyptus bridgesianaLOTUS Database
Eucalyptus camaldulensisLOTUS Database
Eucalyptus ceratocorysLOTUS Database
Eucalyptus cloezianaLOTUS Database
Eucalyptus cunninghamiiLOTUS Database
Eucalyptus dealbataLOTUS Database
Eucalyptus delegatensisLOTUS Database
Eucalyptus globulusLOTUS Database
Eucalyptus mitchellianaLOTUS Database
Eucalyptus nitensLOTUS Database
Eucalyptus odorataLOTUS Database
Eucalyptus pulverulentaLOTUS Database
Eucalyptus radiataLOTUS Database
Eugenia dysentericaLOTUS Database
Ferulago nodosaLOTUS Database
Fragaria moschataLOTUS Database
Fragaria x ananassaLOTUS Database
Garcinia mangostanaLOTUS Database
Geum heterocarpumLOTUS Database
Glycyrrhiza glabraLOTUS Database
Gossypium hirsutumLOTUS Database
Grindelia pulchellaLOTUS Database
Guarea macrophyllaLOTUS Database
Gundelia tournefortiiLOTUS Database
Gymnodinium nagasakienseLOTUS Database
Hamamelis virginianaLOTUS Database
Hedychium spicatumLOTUS Database
Helianthus annuusLOTUS Database
Helichrysum amorginumLOTUS Database
Helichrysum italicumLOTUS Database
Helichrysum odoratissimumLOTUS Database
Heracleum dissectumLOTUS Database
Hesperis matronalisLOTUS Database
Hesperozygis rhododonLOTUS Database
Heteropyxis natalensisLOTUS Database
Heterotheca subaxillarisLOTUS Database
Hippia frutescensLOTUS Database
Homalomena occultaLOTUS Database
Houttuynia cordataLOTUS Database
Humulus lupulusLOTUS Database
Hypericum gentianoidesLOTUS Database
Hypericum hyssopifoliumLOTUS Database
Hyptis suaveolensLOTUS Database
Ichthyothere terminalisLOTUS Database
Ilex paraguariensisLOTUS Database
Illicium verumLOTUS Database
Ipomoea batatasLOTUS Database
Jasminum grandiflorumLOTUS Database
Juniperus communisLOTUS Database
Juniperus drupaceaLOTUS Database
Juniperus monticolaLOTUS Database
Juniperus scopulorumLOTUS Database
Kunzea paucifloraLOTUS Database
Kunzea salinaLOTUS Database
Lagoecia cuminoidesLOTUS Database
Lantana camaraLOTUS Database
Lantana ukambensisLOTUS Database
Larix gmeliniLOTUS Database
Larix occidentalisLOTUS Database
Larix sibiricaLOTUS Database
Laurus nobilisLOTUS Database
Lavandula angustifoliaLOTUS Database
Lavandula latifoliaLOTUS Database
Lavandula stoechasLOTUS Database
Lepechinia chamaedryoidesLOTUS Database
Lepechinia floribundaLOTUS Database
Leptospermum scopariumLOTUS Database
Levisticum officinaleLOTUS Database
Ligusticum chuanxiongLOTUS Database
Lindera sericeaLOTUS Database
Lippia albaLOTUS Database
Lippia graveolensLOTUS Database
Lippia nodifloraLOTUS Database
Lippia origanoidesLOTUS Database
Lippia rehmanniiLOTUS Database
Liquidambar styracifluaLOTUS Database
Litchi chinensisLOTUS Database
Litsea cubebaLOTUS Database
Litsea glaucescensLOTUS Database
Lonicera japonicaLOTUS Database
Lychnophora ericoidesLOTUS Database
Matricaria chamomillaLOTUS Database
Melaleuca alternifoliaLOTUS Database
Melaleuca linariifoliaLOTUS Database
Melaleuca quinquenerviaLOTUS Database
Melissa officinalisLOTUS Database
Mentha piperitaLOTUS Database
Mentha pulegiumLOTUS Database
Mentha spicataLOTUS Database
Methylosinus trichosporiumLOTUS Database
Micromeria bifloraLOTUS Database
Micromeria maderensisLOTUS Database
Micromeria teneriffaeLOTUS Database
Mikania cordifoliaLOTUS Database
Minthostachys andinaLOTUS Database
Mitracarpus hirtusLOTUS Database
Monarda citriodoraLOTUS Database
Monarda fistulosaLOTUS Database
Myrcianthes cisplatensisLOTUS Database
Myrcianthes fragransLOTUS Database
Myrciaria floribundaLOTUS Database
Myristica fragransLOTUS Database
Myrrhis odorataLOTUS Database
Myrtus communisLOTUS Database
Narcissus tazettaLOTUS Database
Nelumbo luteaLOTUS Database
Nepeta binaloudensisLOTUS Database
Nepeta nepetellaLOTUS Database
Nepeta nudaLOTUS Database
Nepeta racemosaLOTUS Database
Nicotiana alataLOTUS Database
Ocimum basilicumLOTUS Database
Ocimum campechianumLOTUS Database
Ocimum gratissimumLOTUS Database
Ocimum kilimandscharicumLOTUS Database
Ocimum tenuiflorumLOTUS Database
Ocotea longifoliaLOTUS Database
Oenanthe aquaticaLOTUS Database
Olearia phlogopappaLOTUS Database
Origanum acutidensLOTUS Database
Origanum adanenseLOTUS Database
Origanum cordifoliumLOTUS Database
Origanum husnucan-baseriLOTUS Database
Origanum hypericifoliumLOTUS Database
Origanum majoranaLOTUS Database
Origanum majoricumLOTUS Database
Origanum minutiflorumLOTUS Database
Origanum onitesLOTUS Database
Origanum ramonenseLOTUS Database
Origanum sipyleumLOTUS Database
Origanum syriacumLOTUS Database
Origanum vulgareLOTUS Database
Osbornia octodontaLOTUS Database
Osmitopsis asteriscoidesLOTUS Database
Paeonia lactifloraLOTUS Database
Pandanus tectoriusLOTUS Database
Pectis elongataLOTUS Database
Pelargonium citronellumLOTUS Database
Pelargonium endlicherianumLOTUS Database
Pelargonium quercifoliumLOTUS Database
Pelargonium vitifoliumLOTUS Database
Perilla frutescensLOTUS Database
Persea americanaLOTUS Database
Petroselinum crispumLOTUS Database
Peucedanum zenkeriLOTUS Database
Phaseolus vulgarisLOTUS Database
Phyla dulcisLOTUS Database
Picea abiesLOTUS Database
Picea glehniiLOTUS Database
Picea koraiensisLOTUS Database
Picea rubensLOTUS Database
Picea schrenkianaLOTUS Database
Picea sitchensisLOTUS Database
Pimenta racemosaLOTUS Database
Pimpinella anisumLOTUS Database
Pinus cembraLOTUS Database
Pinus densifloraLOTUS Database
Pinus koraiensisLOTUS Database
Pinus ponderosaLOTUS Database
Pinus sylvestrisLOTUS Database
Piper auritumLOTUS Database
Piper fimbriulatumLOTUS Database
Piper guineenseLOTUS Database
Piper nigrumLOTUS Database
Piper regnelliiLOTUS Database
Piper sylvestreLOTUS Database
Pistacia integerrimaLOTUS Database
Pistacia lentiscusLOTUS Database
Pistacia veraLOTUS Database
Pittosporum balfouriiLOTUS Database
Pittosporum tobiraLOTUS Database
Pityophthorus pityographusLOTUS Database
Plumeria rubraLOTUS Database
Podisus maculiventrisLOTUS Database
Poliomintha incanaLOTUS Database
Polygala senegaLOTUS Database
Populus albaLOTUS Database
Prunus armeniacaLOTUS Database
Pseudotsuga menziesiiLOTUS Database
Psiadia altissimaLOTUS Database
Psidium salutareLOTUS Database
Pulicaria arabicaLOTUS Database
Pycnanthemum floridanumLOTUS Database
Quercus agrifoliaLOTUS Database
Renealmia floribundaLOTUS Database
Rhodiola roseaLOTUS Database
Robinia pseudoacaciaLOTUS Database
Salvia caespitosaLOTUS Database
Salvia cinnabarinaLOTUS Database
Salvia columbariaeLOTUS Database
Salvia cuspidataLOTUS Database
Salvia dorisianaLOTUS Database
Salvia fruticosaLOTUS Database
Salvia hydrangeaLOTUS Database
Salvia officinalisLOTUS Database
Salvia rosmarinusLOTUS Database
Salvia sclareaLOTUS Database
Santiria trimeraLOTUS Database
Santolina chamaecyparissusLOTUS Database
Santolina corsicaLOTUS Database
Satureja cuneifoliaLOTUS Database
Satureja spicigeraLOTUS Database
Saxifraga stoloniferaLOTUS Database
Scandix australisLOTUS Database
Schinus molleLOTUS Database
Sequoia sempervirensLOTUS Database
Sequoiadendron giganteumLOTUS Database
Sideritis athoaLOTUS Database
Sideritis chamaedrifoliaLOTUS Database
Sideritis tragoriganumLOTUS Database
Solanum tuberosumLOTUS Database
Solidago odoraLOTUS Database
Spondias mombinLOTUS Database
Stachys aegyptiacaLOTUS Database
Stachys glutinosaLOTUS Database
Stachys rectaLOTUS Database
Stevia rebaudianaLOTUS Database
Swertia japonicaLOTUS Database
Syzygium formosanumLOTUS Database
Syzygium nervosumLOTUS Database
Tamarindus indicaLOTUS Database
Tanacetum partheniumLOTUS Database
Tanacetum vulgareLOTUS Database
Tetradenia ripariaLOTUS Database
Teucrium cypriumLOTUS Database
Teucrium salviastrumLOTUS Database
Thapsia garganicaLOTUS Database
Thryptomene saxicolaLOTUS Database
Thuja occidentalisLOTUS Database
Thuja plicataLOTUS Database
Thymbra capitataLOTUS Database
Thymbra spicataLOTUS Database
Thymus broussonetiiLOTUS Database
Thymus cilicicusLOTUS Database
Thymus citriodorusLOTUS Database
Thymus eigiiLOTUS Database
Thymus longicaulisLOTUS Database
Thymus marschallianusLOTUS Database
Thymus satureioidesLOTUS Database
Thymus sibthorpiiLOTUS Database
Thymus sipyleusLOTUS Database
Thymus vulgarisLOTUS Database
Thymus zygioidesLOTUS Database
Tithonia diversifoliaLOTUS Database
Toddalia asiaticaLOTUS Database
Tordylium apulumLOTUS Database
Trachyspermum ammiLOTUS Database
Tricholoma matsutakeLOTUS Database
Trigonotis peduncularisLOTUS Database
Umbellularia californicaLOTUS Database
Uvariopsis tripetalaLOTUS Database
Vaccinium asheiLOTUS Database
Valeriana officinalisLOTUS Database
Vanilla planifolia Jacks.LOTUS Database
Vasconcellea x heilborniiLOTUS Database
Viburnum dilatatumLOTUS Database
Virola surinamensisLOTUS Database
Vitex agnus-castusLOTUS Database
Vitex negundoLOTUS Database
Vitis rotundifoliaLOTUS Database
Vitis viniferaLOTUS Database
Xanthium strumariumLOTUS Database
Xenophyllum poposumLOTUS Database
Xylopia aethiopicaLOTUS Database
Xylopia aromaticaLOTUS Database
Zanthoxylum armatumLOTUS Database
Zanthoxylum bungeanumLOTUS Database
Zanthoxylum chalybeumLOTUS Database
Zanthoxylum simulansLOTUS Database
Zea maysLOTUS Database
Zieria arborescensLOTUS Database
Zingiber miogaLOTUS Database
Zingiber officinaleLOTUS Database
Zingiber zerumbetLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMenthane monoterpenoids  
Alternative Parents
Substituents
  • P-menthane monoterpenoid
    • 

  • Monocyclic monoterpenoid
    • 

  • Tertiary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.17ChemAxon
pKa (Strongest Acidic)19.4ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.46 m³·mol⁻¹ChemAxon
Polarizability19.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014416  
KNApSAcK IDC00029674  
Chemspider IDNot Available
KEGG Compound IDC16772  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTerpineol  
METLIN IDNot Available
PubChem Compound17100  
PDB IDNot Available
ChEBI ID22469  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]