NP-MRD: Showing NP-Card for maslinic acid (NP0042472)

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Record Information

Version

1.0

Created at

2021-06-21 00:07:37 UTC

Updated at

2021-08-20 00:00:41 UTC

NP-MRD ID

NP0042472

Secondary Accession Numbers

None

Natural Product Identification

Common Name

maslinic acid

Provided By

JEOL Database JEOL Logo

Description

Maslinic acid, also known as crategolic acid or crategolate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Maslinic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. maslinic acid is found in Actinidia chinensis, Aegiceras corniculatum, Akebia trifoliata, Bidens subalternans, Buddleja asiatica, Byrsonima crassifolia, Cantinoa mutabilis, Careya arborea, Centella asiatica , Chaenomeles sinensis, Chaenomeles speciosa, Coleus aromaticus , Plectranthus rotundifolius, Condea verticillata, Cornus capitata, Dillenia philippinensis, Diospyros melanoxylon, Elliottia paniculata, Eucalyptus albens, Eucalyptus perriniana, Eucalyptus viminalis, Euptelea polyandra, Galphimia glauca, Gentiana dahurica, Geum aleppicum, Geum japonicum, Hyptis capitata, Isodon flavidus, Isodon glutinosus, Isodon yuennanensis, Juglans regia, Lagerstroemia speciosa, Lavandula multifida, Lepechinia caulescens, Licania pyrifolia, Ligusticum lucidum, Ligustrum obtusifolium, Luehea divaricata, Luma chequen, Lyonia ovalifolia, Medicago arborea, Medicago truncatula, Melaleuca leucadendra, Microcos paniculata, Myrica rubra , Mucuna birdwoodiana, Muntingia calabura, Musanga cecropioides, Myrianthus serratus, Orphium frutescens, Paeonia suffruticosa, Perilla frutescens (L.) Britton var.japonica Hara , Photinia serratifolia, Pourouma guianensis, Prunella vulgaris, Prunus africana, Pyracantha coccinea, Rhizomucor miehei, Rosa davurica, Rosa laevigata, Rubia yunnanensis, Salvia carduacea, Salvia deserta, Salvia dianthera, Salvia hierosolymitana, Salvia miltiorrhiza, Salvia palaestina, Salvia sahendica, Salvia tomentosa, Salvia verticillata, Salvia virgata, Scutellaria strigillosa, Sideritis candicans, Symplocos lancifolia, Syringa reticulata, Syzygium sandwicense, Terminalia chebula, Terminalia glabrescens, Terminalia pallida, Thalictrum aquilegiifolium, Thomandersia laurifolia, Trogopterus xanthipes, Ulmus pumila, Viburnum cylindricum, Vitex agnus-castus, Vitex altissima, Vochysia ferruginea, Ziziphora clinopodioides and Ziziphus jujuba. It was first documented in 2003 (PMID: 12802735). Based on a literature review a significant number of articles have been published on Maslinic acid (PMID: 17292619) (PMID: 21288041) (PMID: 21309591) (PMID: 21384845).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102073D          

 82 86  0  0  0  0            999 V2000
   -0.6401   -3.0618   -6.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -2.1807   -5.1879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9081   -2.7079   -5.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -0.7226   -5.6764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0461    0.2616   -4.7048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5091    0.1809   -3.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5258    0.9693   -2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    0.5177   -1.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    2.3074   -2.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    0.8108   -3.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4209    0.8182   -1.7170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4614   -0.5761   -1.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7048   -1.3229   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -1.4394   -1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -2.3428   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -2.6164    0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5395   -1.8455    1.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9450   -1.9589    2.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1600   -1.4326    3.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -3.4633    3.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8581   -3.7056    4.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1421   -5.1069    4.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -2.9476    4.5790 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7489   -3.2133    5.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -1.4190    4.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4025   -0.7009    5.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065   -0.8537    4.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -1.2034    2.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1885    0.2669    2.5107 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8422    0.3530    1.0220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5522   -0.4067    0.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6569    0.4383    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -1.2862   -2.7504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8401   -2.2671   -3.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4047   -2.7345   -6.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -4.1095   -5.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -3.0214   -7.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -2.6653   -6.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -3.7522   -4.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -2.1358   -4.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.6324   -6.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.4274   -5.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    0.0984   -4.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    1.2787   -5.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    2.6583   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    0.2838   -3.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    1.8456   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    1.2600   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    1.5233   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.8642   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -2.3781   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.3052   -2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -2.9331   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566   -3.6937    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -2.3953    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -2.3890    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -1.9543    4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -0.3735    3.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -1.5715    3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -4.0092    3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -3.9357    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -3.4522    5.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -5.5790    4.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -3.3781    3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -4.1840    5.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -1.1587    5.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.7257    6.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    0.3541    5.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    0.2397    4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -1.1313    5.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -1.2377    3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -1.6677    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.8178    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.7951    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -0.0356    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    1.4104    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.0571    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    1.4836    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.4889    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -1.6152   -2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342   -2.0872   -3.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -3.2948   -3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  6  1  0  0  0  0
 23 24  1  0  0  0  0
 33  6  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 28  1  0  0  0  0
 18 20  1  0  0  0  0
 17 31  1  0  0  0  0
 31 12  1  0  0  0  0
 33 34  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 34  1  0  0  0  0
 18 28  1  0  0  0  0
  6  7  1  1  0  0  0
 14 15  2  0  0  0  0
  2  1  1  6  0  0  0
 18 19  1  1  0  0  0
 15 16  1  0  0  0  0
 31 32  1  1  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 21 23  1  0  0  0  0
 25 27  1  6  0  0  0
 25 26  1  0  0  0  0
 12 13  1  6  0  0  0
 14 12  1  0  0  0  0
 17 56  1  6  0  0  0
 21 20  1  0  0  0  0
 33 80  1  1  0  0  0
 23 25  1  0  0  0  0
 28 72  1  6  0  0  0
 18 17  1  0  0  0  0
  7  8  2  0  0  0  0
 28 29  1  0  0  0  0
  7  9  1  0  0  0  0
 14 33  1  0  0  0  0
 21 22  1  0  0  0  0
 24 65  1  0  0  0  0
 21 62  1  1  0  0  0
 23 64  1  6  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
  9 45  1  0  0  0  0
 22 63  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -0.6401   -3.0618   -6.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -2.1807   -5.1879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9081   -2.7079   -5.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -0.7226   -5.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    0.2616   -4.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    0.1809   -3.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5258    0.9693   -2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    0.5177   -1.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    2.3074   -2.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    0.8108   -3.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.8182   -1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -0.5761   -1.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7048   -1.3229   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -1.4394   -1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -2.3428   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -2.6164    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -1.8455    1.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9450   -1.9589    2.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1600   -1.4326    3.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -3.4633    3.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -3.7056    4.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1421   -5.1069    4.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -2.9476    4.5790 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7489   -3.2133    5.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -1.4190    4.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4025   -0.7009    5.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065   -0.8537    4.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -1.2034    2.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1885    0.2669    2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422    0.3530    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -0.4067    0.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6569    0.4383    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -1.2862   -2.7504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8401   -2.2671   -3.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047   -2.7345   -6.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -4.1095   -5.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -3.0214   -7.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -2.6653   -6.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -3.7522   -4.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -2.1358   -4.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.6324   -6.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.4274   -5.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    0.0984   -4.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    1.2787   -5.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    2.6583   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    0.2838   -3.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    1.8456   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    1.2600   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    1.5233   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.8642   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -2.3781   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.3052   -2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -2.9331   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566   -3.6937    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -2.3953    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -2.3890    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -1.9543    4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -0.3735    3.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -1.5715    3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -4.0092    3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -3.9357    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -3.4522    5.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -5.5790    4.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -3.3781    3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -4.1840    5.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -1.1587    5.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.7257    6.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    0.3541    5.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    0.2397    4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -1.1313    5.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -1.2377    3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -1.6677    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.8178    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.7951    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -0.0356    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    1.4104    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.0571    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    1.4836    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.4889    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -1.6152   -2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342   -2.0872   -3.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -3.2948   -3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  6  1  0
 23 24  1  0
 33  6  1  0
 29 30  1  0
 30 31  1  0
 25 28  1  0
 18 20  1  0
 17 31  1  0
 31 12  1  0
 33 34  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 34  1  0
 18 28  1  0
  6  7  1  1
 14 15  2  0
  2  1  1  6
 18 19  1  1
 15 16  1  0
 31 32  1  1
 16 17  1  0
  2  3  1  0
 21 23  1  0
 25 27  1  6
 25 26  1  0
 12 13  1  6
 14 12  1  0
 17 56  1  6
 21 20  1  0
 33 80  1  1
 23 25  1  0
 28 72  1  6
 18 17  1  0
  7  8  2  0
 28 29  1  0
  7  9  1  0
 14 33  1  0
 21 22  1  0
 24 65  1  0
 21 62  1  1
 23 64  1  6
 20 60  1  0
 20 61  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
  5 43  1  0
  5 44  1  0
  4 41  1  0
  4 42  1  0
 34 81  1  0
 34 82  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
  9 45  1  0
 22 63  1  0
M  END


  Mrv1652306212102073D          

 82 86  0  0  0  0            999 V2000
   -0.6401   -3.0618   -6.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -2.1807   -5.1879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9081   -2.7079   -5.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -0.7226   -5.6764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0461    0.2616   -4.7048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5091    0.1809   -3.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5258    0.9693   -2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    0.5177   -1.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    2.3074   -2.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    0.8108   -3.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4209    0.8182   -1.7170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4614   -0.5761   -1.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7048   -1.3229   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -1.4394   -1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -2.3428   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -2.6164    0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5395   -1.8455    1.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9450   -1.9589    2.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1600   -1.4326    3.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -3.4633    3.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8581   -3.7056    4.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1421   -5.1069    4.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -2.9476    4.5790 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7489   -3.2133    5.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -1.4190    4.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4025   -0.7009    5.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065   -0.8537    4.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -1.2034    2.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1885    0.2669    2.5107 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8422    0.3530    1.0220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5522   -0.4067    0.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6569    0.4383    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -1.2862   -2.7504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8401   -2.2671   -3.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4047   -2.7345   -6.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -4.1095   -5.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -3.0214   -7.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -2.6653   -6.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -3.7522   -4.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -2.1358   -4.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.6324   -6.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.4274   -5.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    0.0984   -4.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    1.2787   -5.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    2.6583   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    0.2838   -3.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    1.8456   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    1.2600   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    1.5233   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.8642   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -2.3781   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.3052   -2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -2.9331   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566   -3.6937    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -2.3953    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -2.3890    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -1.9543    4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -0.3735    3.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -1.5715    3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -4.0092    3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -3.9357    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -3.4522    5.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -5.5790    4.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -3.3781    3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -4.1840    5.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -1.1587    5.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.7257    6.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    0.3541    5.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    0.2397    4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -1.1313    5.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -1.2377    3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -1.6677    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.8178    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.7951    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -0.0356    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    1.4104    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.0571    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    1.4836    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.4889    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -1.6152   -2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342   -2.0872   -3.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -3.2948   -3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  6  1  0  0  0  0
 23 24  1  0  0  0  0
 33  6  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 28  1  0  0  0  0
 18 20  1  0  0  0  0
 17 31  1  0  0  0  0
 31 12  1  0  0  0  0
 33 34  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 34  1  0  0  0  0
 18 28  1  0  0  0  0
  6  7  1  1  0  0  0
 14 15  2  0  0  0  0
  2  1  1  6  0  0  0
 18 19  1  1  0  0  0
 15 16  1  0  0  0  0
 31 32  1  1  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 21 23  1  0  0  0  0
 25 27  1  6  0  0  0
 25 26  1  0  0  0  0
 12 13  1  6  0  0  0
 14 12  1  0  0  0  0
 17 56  1  6  0  0  0
 21 20  1  0  0  0  0
 33 80  1  1  0  0  0
 23 25  1  0  0  0  0
 28 72  1  6  0  0  0
 18 17  1  0  0  0  0
  7  8  2  0  0  0  0
 28 29  1  0  0  0  0
  7  9  1  0  0  0  0
 14 33  1  0  0  0  0
 21 22  1  0  0  0  0
 24 65  1  0  0  0  0
 21 62  1  1  0  0  0
 23 64  1  6  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
  9 45  1  0  0  0  0
 22 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042472

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
MDZKJHQSJHYOHJ-LLICELPBSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.78234483764266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.519929826333335

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.627313693564137

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259192011683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.159816461820119

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
134.98600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maslinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -0.6401   -3.0618   -6.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5065   -0.8537    4.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -1.2034    2.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1885    0.2669    2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422    0.3530    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -0.4067    0.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6569    0.4383    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -1.2862   -2.7504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8401   -2.2671   -3.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047   -2.7345   -6.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -4.1095   -5.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -3.0214   -7.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -2.6653   -6.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -3.7522   -4.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -2.1358   -4.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.6324   -6.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.4274   -5.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    0.0984   -4.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    1.2787   -5.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    2.6583   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    0.2838   -3.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    1.8456   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    1.2600   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    1.5233   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.8642   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -2.3781   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.3052   -2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -2.9331   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566   -3.6937    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -2.3953    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -2.3890    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -1.9543    4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -0.3735    3.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -1.5715    3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -4.0092    3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -3.9357    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -3.4522    5.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -5.5790    4.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -3.3781    3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -4.1840    5.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -1.1587    5.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.7257    6.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    0.3541    5.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    0.2397    4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -1.1313    5.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -1.2377    3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -1.6677    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.8178    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.7951    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -0.0356    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    1.4104    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.0571    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    1.4836    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.4889    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -1.6152   -2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342   -2.0872   -3.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -3.2948   -3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  6  1  0
 23 24  1  0
 33  6  1  0
 29 30  1  0
 30 31  1  0
 25 28  1  0
 18 20  1  0
 17 31  1  0
 31 12  1  0
 33 34  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 34  1  0
 18 28  1  0
  6  7  1  1
 14 15  2  0
  2  1  1  6
 18 19  1  1
 15 16  1  0
 31 32  1  1
 16 17  1  0
  2  3  1  0
 21 23  1  0
 25 27  1  6
 25 26  1  0
 12 13  1  6
 14 12  1  0
 17 56  1  6
 21 20  1  0
 33 80  1  1
 23 25  1  0
 28 72  1  6
 18 17  1  0
  7  8  2  0
 28 29  1  0
  7  9  1  0
 14 33  1  0
 21 22  1  0
 24 65  1  0
 21 62  1  1
 23 64  1  6
 20 60  1  0
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 29 74  1  0
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 26 68  1  0
 11 48  1  0
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 10 46  1  0
 10 47  1  0
  5 43  1  0
  5 44  1  0
  4 41  1  0
  4 42  1  0
 34 81  1  0
 34 82  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
  9 45  1  0
 22 63  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.640  -3.062  -6.151  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.461  -2.181  -5.188  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.908  -2.708  -5.187  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.401  -0.723  -5.676  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.046   0.262  -4.705  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.509   0.181  -3.254  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.526   0.969  -2.416  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.440   0.518  -1.745  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.396   2.307  -2.532  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.103   0.811  -3.156  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.421   0.818  -1.717  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.461  -0.576  -1.023  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.705  -1.323  -1.599  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.764  -1.439  -1.387  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.261  -2.343  -0.517  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.745  -2.616   0.864  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.540  -1.845   1.247  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.945  -1.959   2.786  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.160  -1.433   3.737  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.174  -3.463   3.123  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.858  -3.706   4.469  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.142  -5.107   4.611  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.187  -2.948   4.579  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.749  -3.213   5.870  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.062  -1.419   4.328  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.402  -0.701   5.522  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.506  -0.854   4.234  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.316  -1.203   2.959  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.188   0.267   2.511  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.842   0.353   1.022  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.552  -0.407   0.603  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.657   0.438   1.114  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.453  -1.286  -2.750  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.840  -2.267  -3.778  0.00  0.00           C+0
HETATM   35  H   UNK     0       0.405  -2.735  -6.198  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.645  -4.109  -5.829  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.047  -3.021  -7.168  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.340  -2.665  -6.194  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.943  -3.752  -4.856  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.566  -2.136  -4.527  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.894  -0.632  -6.653  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.357  -0.427  -5.838  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.132   0.098  -4.708  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.911   1.279  -5.096  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.124   2.658  -1.977  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.605   0.284  -3.805  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.118   1.846  -3.522  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.426   1.260  -1.718  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.199   1.523  -1.161  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.650  -0.864  -1.302  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.737  -2.378  -1.310  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.724  -1.305  -2.691  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.131  -2.933  -0.801  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.557  -3.694   0.941  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.567  -2.395   1.550  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.350  -2.389   0.742  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.172  -1.954   4.697  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.052  -0.374   3.976  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.166  -1.571   3.338  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.222  -4.009   3.113  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.782  -3.936   2.340  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.208  -3.452   5.311  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.293  -5.579   4.554  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.891  -3.378   3.854  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.686  -4.184   5.973  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.461  -1.159   5.827  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.053  -0.726   6.405  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.212   0.354   5.301  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.517   0.240   4.184  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.103  -1.131   5.111  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.027  -1.238   3.349  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.992  -1.668   2.220  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.456   0.818   3.105  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.138   0.795   2.645  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.713  -0.036   0.490  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.770   1.410   0.739  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.621   0.057   0.769  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.590   1.484   0.798  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.706   0.489   2.199  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.494  -1.615  -2.617  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.234  -2.087  -3.873  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.935  -3.295  -3.401  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4   34    1    3                                             
CONECT    3    2   38   39   40                                             
CONECT    4    5    2   41   42                                             
CONECT    5    6    4   43   44                                             
CONECT    6   10   33    5    7                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   45                                                       
CONECT   10   11    6   46   47                                             
CONECT   11   12   10   48   49                                             
CONECT   12   11   31   13   14                                             
CONECT   13   12   50   51   52                                             
CONECT   14   15   12   33                                                  
CONECT   15   14   16   53                                                  
CONECT   16   15   17   54   55                                             
CONECT   17   31   16   56   18                                             
CONECT   18   20   28   19   17                                             
CONECT   19   18   57   58   59                                             
CONECT   20   18   21   60   61                                             
CONECT   21   23   20   22   62                                             
CONECT   22   21   63                                                       
CONECT   23   24   21   25   64                                             
CONECT   24   23   65                                                       
CONECT   25   28   27   26   23                                             
CONECT   26   25   66   67   68                                             
CONECT   27   25   69   70   71                                             
CONECT   28   25   18   72   29                                             
CONECT   29   30   28   73   74                                             
CONECT   30   29   31   75   76                                             
CONECT   31   30   17   12   32                                             
CONECT   32   31   77   78   79                                             
CONECT   33    6   34   80   14                                             
CONECT   34   33    2   81   82                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
   -0.6401   -3.0618   -6.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -2.1807   -5.1879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9081   -2.7079   -5.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -0.7226   -5.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    0.2616   -4.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    0.1809   -3.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5258    0.9693   -2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    0.5177   -1.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    2.3074   -2.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    0.8108   -3.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.8182   -1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -0.5761   -1.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7048   -1.3229   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -1.4394   -1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -2.3428   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -2.6164    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -1.8455    1.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9450   -1.9589    2.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1600   -1.4326    3.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -3.4633    3.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -3.7056    4.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1421   -5.1069    4.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -2.9476    4.5790 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7489   -3.2133    5.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -1.4190    4.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4025   -0.7009    5.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065   -0.8537    4.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -1.2034    2.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1885    0.2669    2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422    0.3530    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -0.4067    0.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6569    0.4383    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -1.2862   -2.7504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8401   -2.2671   -3.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047   -2.7345   -6.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9435   -3.7522   -4.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -2.1358   -4.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.6324   -6.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.4274   -5.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    0.0984   -4.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    1.2787   -5.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6049    0.2838   -3.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    1.8456   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    1.2600   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    1.5233   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.8642   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -2.3781   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.3052   -2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -2.9331   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566   -3.6937    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -2.3953    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -2.3890    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -1.9543    4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -0.3735    3.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -1.5715    3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -4.0092    3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -3.9357    2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -3.4522    5.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -5.5790    4.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -3.3781    3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -4.1840    5.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -1.1587    5.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.7257    6.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    0.3541    5.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    0.2397    4.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -1.1313    5.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -1.2377    3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -1.6677    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.8178    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.7951    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -0.0356    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    1.4104    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.0571    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    1.4836    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.4889    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -1.6152   -2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342   -2.0872   -3.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -3.2948   -3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  6  1  0
 23 24  1  0
 33  6  1  0
 29 30  1  0
 30 31  1  0
 25 28  1  0
 18 20  1  0
 17 31  1  0
 31 12  1  0
 33 34  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 34  1  0
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  6  7  1  1
 14 15  2  0
  2  1  1  6
 18 19  1  1
 15 16  1  0
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 16 17  1  0
  2  3  1  0
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 12 13  1  6
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 28 72  1  6
 18 17  1  0
  7  8  2  0
 28 29  1  0
  7  9  1  0
 14 33  1  0
 21 22  1  0
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 20 61  1  0
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 26 68  1  0
 11 48  1  0
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 10 46  1  0
 10 47  1  0
  5 43  1  0
  5 44  1  0
  4 41  1  0
  4 42  1  0
 34 81  1  0
 34 82  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 19 57  1  0
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 19 59  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
  9 45  1  0
 22 63  1  0
M  END

View in JSmol

Synonyms

Value	Source
Crategolic acid	ChEBI
Masilinic acid	ChEBI
Crategolate	Generator
Masilinate	Generator
Maslinate	Generator
(2.alpha.,3.beta.)-2,3-dihydroxy-olean-12-en-28-Oate	HMDB
(2.alpha.,3.beta.)-2,3-dihydroxy-olean-12-en-28-Oic acid	HMDB
(2alpha,3beta)- 2,3-Dihydroxy-olean-12-en-28-Oate	HMDB
(2alpha,3beta)- 2,3-Dihydroxy-olean-12-en-28-Oic acid	HMDB
(4AS,6as,6BR,8ar,10R,11R,12ar,12BR,14BS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid	HMDB
Bredemolic acid	HMDB
Maslic acid	HMDB

Chemical Formula

C₃₀H₄₈O₄

Average Mass

472.7100 Da

Monoisotopic Mass

472.35526 Da

IUPAC Name

(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

maslinic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1

InChI Key

MDZKJHQSJHYOHJ-LLICELPBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinidia chinensis	LOTUS Database	35616633
Aegiceras corniculatum	LOTUS Database	35616633
Akebia trifoliata	LOTUS Database	35616633
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anisomeles indica	KNApSAcK Database	22123792
Anser anser	FooDB	FooDB
Bidens subalternans	LOTUS Database	35616633
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Buddleja asiatica	LOTUS Database	35616633
Byrsonima crassifolia	LOTUS Database	35616633
Callicarpa arborea	KNApSAcK Database	22123792
Callicarpa macrophylla	KNApSAcK Database	22123792
Cantinoa mutabilis	LOTUS Database	35616633
Capra aegagrus hircus	FooDB	FooDB
Careya arborea	LOTUS Database	35616633
Centella asiatica	Plant	KNApSAcK
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Chaenomeles sinensis	LOTUS Database	35616633
Chaenomeles sinensis KOEHNE	KNApSAcK Database	22123792
Chaenomeles speciosa	LOTUS Database	35616633
Coleus aromaticus	Plant	KNApSAcK
Coleus rotundifolius	LOTUS Database	35616633
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Condea verticillata	LOTUS Database	35616633
Cornus capitata	LOTUS Database	35616633
Dillenia philippinensis	LOTUS Database	35616633
Diospyros melanoxylon	LOTUS Database	35616633
Dromaius novaehollandiae	FooDB	FooDB
Durio kutejensis	KNApSAcK Database	22123792
Elliottia paniculata	LOTUS Database	35616633
Equus caballus	FooDB	FooDB
Eriobotrya japonica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Eucalyptus albens	LOTUS Database	35616633
Eucalyptus perriniana	LOTUS Database	35616633
Eucalyptus viminalis	LOTUS Database	35616633
Eugenia sandwicensis	KNApSAcK Database	22123792
Euptelea polyandra	LOTUS Database	35616633
Gallus gallus	FooDB	FooDB
Galphimia glauca	LOTUS Database	35616633
Gentiana dahurica	LOTUS Database	35616633
Geum aleppicum	LOTUS Database	35616633
Geum japonicum	LOTUS Database	35616633
Grewia bilamellata	KNApSAcK Database	22123792
Hyptis brevipes	KNApSAcK Database	22123792
Hyptis capitata	LOTUS Database	35616633
Isodon flavidus	LOTUS Database	35616633
Isodon glutinosus	LOTUS Database	35616633
Isodon yuennanensis	LOTUS Database	35616633
Juglans regia	LOTUS Database	35616633
Lagerstroemia speciosa	LOTUS Database	35616633
Lagopus muta	FooDB	FooDB
Lavandula multifida	LOTUS Database	35616633
Lepechinia caulescens	LOTUS Database	35616633
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Leucas aspera	KNApSAcK Database	22123792
Licania pyrifolia	LOTUS Database	35616633
Ligusticum lucidum	LOTUS Database	35616633
Ligustrum obtusifolium	LOTUS Database	35616633
Luehea divaricata	LOTUS Database	35616633
Luma chequen	LOTUS Database	35616633
Lyonia ovalifolia	LOTUS Database	35616633
Malus pumila	FooDB	PHYTOHUB
Medicago arborea	Plant	KNApSAcK
Medicago truncatula	Plant	KNApSAcK
Melaleuca leucadendra	LOTUS Database	35616633
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Meriandra benghalensis	KNApSAcK Database	22123792
Microcos paniculata	LOTUS Database	35616633
Morella rubra	Plant	KNApSAcK
Mucuna birdwoodiana	LOTUS Database	35616633
Muntingia calabura	LOTUS Database	35616633
Musanga cecropioides	LOTUS Database	35616633
Myrianthus serratus	LOTUS Database	35616633
Myrica rubra	KNApSAcK Database	22123792
Nothofagus pumilio	KNApSAcK Database	22123792
Numida meleagris	FooDB	FooDB
Ocimum spicatum	KNApSAcK Database	22123792
Odocoileus	FooDB	FooDB
Olea europaea	KNApSAcK Database	22123792
Orphium frutescens	LOTUS Database	35616633
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Paeonia suffruticosa	LOTUS Database	35616633
Perilla frutescens (L.) Britton var.japonica Hara	Plant	KNApSAcK
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Photinia serratifolia	LOTUS Database	35616633
Pourouma guianensis	LOTUS Database	35616633
Prunella vulgaris	LOTUS Database	35616633
Prunus africana	LOTUS Database	35616633
Psidium guajava	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Punica granatum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Punica granatum LINN.	KNApSAcK Database	22123792
Pyracantha coccinea	LOTUS Database	35616633
Rhizomucor miehei	JEOL database	Martinez, A., et al, Phytochem. 94, 229 (2013)
Rosa davurica	LOTUS Database	35616633
Rosa laevigata	LOTUS Database	35616633
Rubia yunnanensis	LOTUS Database	35616633
Salvia carduacea	LOTUS Database	35616633
Salvia deserta	LOTUS Database	35616633
Salvia dianthera	LOTUS Database	35616633
Salvia hierosolymitana	LOTUS Database	35616633
Salvia miltiorrhiza	LOTUS Database	35616633
Salvia officinalis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Salvia palaestina	LOTUS Database	35616633
Salvia sahendica	LOTUS Database	35616633
Salvia tomentosa	LOTUS Database	35616633
Salvia verticillata	LOTUS Database	35616633
Salvia virgata	LOTUS Database	35616633
Satureja montana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Scutellaria strigillosa	LOTUS Database	35616633
Sideritis candicans	LOTUS Database	35616633
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Symplocos lancifolia	LOTUS Database	35616633
Syringa reticulata	LOTUS Database	35616633
Syzygium aromatica	KNApSAcK Database	22123792
Syzygium aromaticum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Syzygium sandwicense	LOTUS Database	35616633
Terminalia chebula	LOTUS Database	35616633
Terminalia glabrescens	LOTUS Database	35616633
Terminalia pallida	LOTUS Database	35616633
Ternstroemia gymnanthera	KNApSAcK Database	22123792
Tetracentron sinense	KNApSAcK Database	22123792
Thalictrum aquilegifolium	LOTUS Database	35616633
Thomandersia laurifolia	LOTUS Database	35616633
Trogopterus xanthipes	LOTUS Database	35616633
Ulmus pumila	LOTUS Database	35616633
Ulmus pumila L.	KNApSAcK Database	22123792
Viburnum cylindricum	LOTUS Database	35616633
Vitex agnus-castus	LOTUS Database	35616633
Vitex altissima	LOTUS Database	35616633
Vochysia ferruginea	LOTUS Database	35616633
Ziziphora clinopodioides	LOTUS Database	35616633
Ziziphus jujuba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	570.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.004 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.870 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	6.06	ALOGPS
logP	5.52	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.99 m³·mol⁻¹	ChemAxon
Polarizability	55.78 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0002392

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Maslinic_acid

METLIN ID

Not Available

PubChem Compound

73659

PDB ID

Not Available

ChEBI ID

66682

Good Scents ID

rw1683981

References

General References

Marquez-Martin A, De La Puerta R, Fernandez-Arche A, Ruiz-Gutierrez V, Yaqoob P: Modulation of cytokine secretion by pentacyclic triterpenes from olive pomace oil in human mononuclear cells. Cytokine. 2006 Dec;36(5-6):211-7. Epub 2007 Feb 9. [PubMed:17292619 ]
Montilla MP, Agil A, Navarro MC, Jimenez MI, Garcia-Granados A, Parra A, Cabo MM: Antioxidant activity of maslinic acid, a triterpene derivative obtained from Olea europaea. Planta Med. 2003 May;69(5):472-4. doi: 10.1055/s-2003-39698. [PubMed:12802735 ]
Acebey-Castellon IL, Voutquenne-Nazabadioko L, Doan Thi Mai H, Roseau N, Bouthagane N, Muhammad D, Le Magrex Debar E, Gangloff SC, Litaudon M, Sevenet T, Hung NV, Lavaud C: Triterpenoid saponins from Symplocos lancifolia. J Nat Prod. 2011 Feb 25;74(2):163-8. doi: 10.1021/np100502y. Epub 2011 Feb 2. [PubMed:21288041 ]
Yang H, Jeong EJ, Kim J, Sung SH, Kim YC: Antiproliferative triterpenes from the leaves and twigs of Juglans sinensis on HSC-T6 cells. J Nat Prod. 2011 Apr 25;74(4):751-6. doi: 10.1021/np1008202. Epub 2011 Feb 10. [PubMed:21309591 ]
Zeng N, Shen Y, Li LZ, Jiao WH, Gao PY, Song SJ, Chen WS, Lin HW: Anti-inflammatory triterpenes from the leaves of Rosa laevigata. J Nat Prod. 2011 Apr 25;74(4):732-8. doi: 10.1021/np1007922. Epub 2011 Mar 8. [PubMed:21384845 ]
Martinez, A., et al. (2013). Martinez, A., et al, Phytochem. 94, 229 (2013). Phytochem..

Showing NP-Card for maslinic acid (NP0042472)

MOL for NP0042472 (maslinic acid)

3D MOL for NP0042472 (maslinic acid)

3D SDF for NP0042472 (maslinic acid)

3D-SDF for NP0042472 (maslinic acid)

PDB for NP0042472 (maslinic acid)

3D PDB for NP0042472 (maslinic acid)

SMILES for NP0042472 (maslinic acid)

INCHI for NP0042472 (maslinic acid)

Structure for NP0042472 (maslinic acid)

3D Structure for NP0042472 (maslinic acid)