Np mrd loader

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.

Showing NP-Card for (3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool (NP0026138)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2021-06-19 18:04:34 UTC
Updated at2021-06-29 23:51:30 UTC
NP-MRD IDNP0026138
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool
Provided ByJEOL DatabaseJEOL Logo
Description (3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool is found in Coriandrum sativum L. It was first documented in 2003 (Ishikawa, T., et al.). Based on a literature review very few articles have been published on ZINC15120796.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI

MOL for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)


  Mrv1652306192120043D          

 33 32  0  0  0  0            999 V2000
   -3.0965    2.2082   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    2.3273   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    1.2133    0.3736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6429    1.4174    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -0.0514    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    1.1527    0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4839    1.0467   -1.4156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1569   -0.0913   -2.2291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1199   -1.2972   -1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -0.3777   -3.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1701   -1.4780   -4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    0.8686   -4.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -0.8687   -3.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896    1.2451   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    3.0889   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    3.3334   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    2.3546    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.5904    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    1.4299    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -0.0079    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    2.0435    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    0.2923    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.9230   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    2.0035   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    0.1439   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -1.1726   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -1.7069   -5.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.1821   -4.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -2.4158   -3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    1.6149   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    1.3271   -4.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    0.6205   -5.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.5009   -2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
  2  1  2  3  0  0  0
  3  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10 12  1  0  0  0  0
 10  8  1  0  0  0  0
  3  5  1  6  0  0  0
  6  3  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10 13  1  1  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
  8 25  1  6  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  2 16  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
  5 20  1  0  0  0  0
  9 26  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
Download

SDF for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)


  Mrv1652306192120043D          

 33 32  0  0  0  0            999 V2000
   -3.0965    2.2082   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    2.3273   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    1.2133    0.3736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6429    1.4174    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -0.0514    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    1.1527    0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4839    1.0467   -1.4156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1569   -0.0913   -2.2291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1199   -1.2972   -1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -0.3777   -3.5797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1701   -1.4780   -4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    0.8686   -4.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -0.8687   -3.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896    1.2451   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    3.0889   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    3.3334   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    2.3546    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.5904    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    1.4299    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -0.0079    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    2.0435    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    0.2923    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.9230   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    2.0035   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    0.1439   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -1.1726   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -1.7069   -5.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.1821   -4.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -2.4158   -3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    1.6149   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    1.3271   -4.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    0.6205   -5.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.5009   -2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
  2  1  2  3  0  0  0
  3  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10 12  1  0  0  0  0
 10  8  1  0  0  0  0
  3  5  1  6  0  0  0
  6  3  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10 13  1  1  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
  8 25  1  6  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  2 16  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
  5 20  1  0  0  0  0
  9 26  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@](O[H])(C([H])=C([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3/t8-,10+/m0/s1

> <INCHI_KEY>
CNYFGLAROLNGDG-WCBMZHEXSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.267

> <EXACT_MASS>
188.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.14118522586328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6S)-2,6-dimethyloct-7-ene-2,3,6-triol

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.5070536420000009

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.670135913105813

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.789625367565751

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928368277329806

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
52.554199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S)-2,6-dimethyloct-7-ene-2,3,6-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)

10932197
  -OEChem-06192117053D

 33 32  0     1  0  0  0  0  0999 V2000
    1.4883    1.4597   -1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.1825   -0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -0.2699    1.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    0.7106    0.1051 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1125    0.0068    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971   -0.2454    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    1.0026    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552    0.3365    0.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0151    0.5125   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -1.0418    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    1.4026    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -0.6905   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -2.0010   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664    1.4338    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -0.5358    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -0.7249   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668    1.7088    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774    1.5878   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.9846   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    1.2831    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -0.1738   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -1.7358    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -0.3811    2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557   -1.6672    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453    0.9572    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    1.9185   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    2.1533    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -0.3183   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    2.1320   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -0.6768   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    0.4201    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -2.6457   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -2.4587    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10932197

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
21
17
10
11
8
15
19
9
18
4
20
13
14
12
3
6
16
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
12 -0.29
13 -0.3
2 -0.68
28 0.15
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.15
4 0.28
6 0.28
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
3 6 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A6CFE500000001

> <PUBCHEM_MMFF94_ENERGY>
30.06

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18337114458111997653
11615757 297 11959723889012027403
12500047 106 18060132103071119853
12932764 1 18408039606581080888
13296908 3 18408609136529686802
14144814 61 18343299279616238926
14325111 11 18343018895624557452
14577589 140 18409451349905128157
15775835 57 18412825772180526331
18186145 218 15357697448979145016
18522853 266 18273216382834385541
19107657 47 14117516506652819928
20279233 1 17774999063964679542
20281407 28 18131632270473026296
20645477 56 18343300340995881361
20645477 70 18337105649197597830
22169311 21 17774995765398251679
22485316 2 18411413995198100752
22802520 49 13913429500364072338
23402539 116 18334289864880988224
23402655 69 18333449816027074756
23559900 14 17917707964511656346
23598291 2 18334866051285631325
3248919 1 16630532838314828345
58051976 100 18408885161583276237
74978 22 18273213110190936913
81228 2 16486150396030978505
9939556 21 18335701658843089469

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
7.12
1.59
1.14
1.39
0.39
-0.23
0.43
-0.06
-0.98
0.33
0.14
0.22
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.892

> <PUBCHEM_SHAPE_VOLUME>
156

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
Download

PDB for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.096   2.208  -1.301  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.126   2.327  -0.383  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.437   1.213   0.374  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.643   1.417   1.881  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.017  -0.051   0.039  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.073   1.153   0.066  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.484   1.047  -1.416  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.157  -0.091  -2.229  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.120  -1.297  -1.450  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.561  -0.378  -3.580  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.170  -1.478  -4.360  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.697   0.869  -4.454  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.881  -0.869  -3.303  0.00  0.00           O+0
HETATM   14  H   UNK     0      -3.490   1.245  -1.611  0.00  0.00           H+0
HETATM   15  H   UNK     0      -3.513   3.089  -1.783  0.00  0.00           H+0
HETATM   16  H   UNK     0      -1.779   3.333  -0.147  0.00  0.00           H+0
HETATM   17  H   UNK     0      -1.197   2.355   2.232  0.00  0.00           H+0
HETATM   18  H   UNK     0      -1.200   0.590   2.449  0.00  0.00           H+0
HETATM   19  H   UNK     0      -2.709   1.430   2.137  0.00  0.00           H+0
HETATM   20  H   UNK     0      -2.951  -0.008   0.312  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.566   2.043   0.479  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.506   0.292   0.594  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.575   0.923  -1.423  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.283   2.003  -1.912  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.206   0.144  -2.438  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.813  -1.173  -0.765  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.356  -1.707  -5.294  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.196  -1.182  -4.604  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.203  -2.416  -3.795  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.350   1.615  -3.990  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.277   1.327  -4.654  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.165   0.621  -5.414  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.756  -1.501  -2.565  0.00  0.00           H+0
CONECT    1    2   14   15                                                  
CONECT    2    3    1   16                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   17   18   19                                             
CONECT    5    3   20                                                       
CONECT    6    7    3   21   22                                             
CONECT    7    8    6   23   24                                             
CONECT    8    7   10    9   25                                             
CONECT    9    8   26                                                       
CONECT   10   12    8   11   13                                             
CONECT   11   10   27   28   29                                             
CONECT   12   10   30   31   32                                             
CONECT   13   10   33                                                       
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    2                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19    4                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END
Download

SMILES for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)

[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@](O[H])(C([H])=C([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]
Download

INCHI for NP0026138 ((3S,6S)-6,7-dihydroxy-6,7-dihydrolinalool)

InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3/t8-,10+/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC10H20O3
Average Mass188.2670 Da
Monoisotopic Mass188.14124 Da
IUPAC Name(3S,6S)-2,6-dimethyloct-7-ene-2,3,6-triol
Traditional Name(3S,6S)-2,6-dimethyloct-7-ene-2,3,6-triol
CAS Registry NumberNot Available
SMILES
[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@](O[H])(C([H])=C([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3/t8-,10+/m0/s1
InChI KeyCNYFGLAROLNGDG-WCBMZHEXSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Coriandrum sativum L.
    • Ishikawa, T., et al, Chem. Pharm. Bull. 51, 32 (2003)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • 1,2-diol
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.51ALOGPS
logP0.51ChemAxon
logS-0.8ALOGPS
pKa (Strongest Acidic)13.79ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.55 m³·mol⁻¹ChemAxon
Polarizability21.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External Links
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9107433
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10932197
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ishikawa, T., et al. (2003). Ishikawa, T., et al, Chem. Pharm. Bull. 51, 32 (2003). Chem. Pharm. Bull..