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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:07:23 UTC

Update Date

2022-03-07 02:54:45 UTC

HMDB ID

HMDB0036054

Secondary Accession Numbers

HMDB36054

Metabolite Identification

Common Name

12'-Apo-b-carotene-3,12'-diol

Description

12'-Apo-b-carotene-3,12'-diol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on 12'-Apo-b-carotene-3,12'-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05061308522D          

 27 27  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 15 14  2  0  0  0  0
 19  1  1  0  0  0  0
 19 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  2  0  0  0  0
 21 18  1  0  0  0  0
 22  4  1  0  0  0  0
 22 16  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  2  0  0  0  0
 25  5  1  0  0  0  0
 25  6  1  0  0  0  0
 25 17  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  1  0  0  0  0
 27 23  1  0  0  0  0
M  END

HMDB0036054
     RDKit          3D
12'-Apo-b-carotene-3,12'-diol
 63 63  0  0  0  0  0  0  0  0999 V2000
   -6.2350   -2.0057    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497   -0.5873    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366   -0.2506    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -1.3507    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -1.3606    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -2.5822    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -3.8725    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -2.5793    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -1.3687    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -1.4296    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -0.3318    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    1.0552   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -0.5545    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    0.5164    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    0.2357    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.2737   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    1.0192   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6133    2.1935   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2621   -0.3231    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378   -0.2943    1.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    1.1779   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101    1.8584    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    1.6690   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    1.6695   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250    1.5152   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2408    2.7109   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9380    0.4005    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530   -2.6169   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3390   -2.1273    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364   -2.4628    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -2.3795    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -0.4425    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -3.9298   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -4.7401    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -3.9176    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -3.5675    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -0.4141    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -2.4465    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    1.7708    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    1.1444    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    1.3572   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -1.5675    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    1.5513   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6598   -0.7888    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480    2.3068   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5352    1.8296   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    2.5335    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1108    2.9870   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9841   -0.4719   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5604   -1.1593    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7019   -1.0190    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    2.4637    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537    1.1112    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055    2.5960    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841    2.7968   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    1.6961    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    1.2519   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    1.0036   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629    2.7256   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1346    1.2219   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2064    2.6443   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1825    0.8037    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8608   -0.1485   -0.2700 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
M  END

  Mrv0541 05061308522D          

 27 27  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 15 14  2  0  0  0  0
 19  1  1  0  0  0  0
 19 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  2  0  0  0  0
 21 18  1  0  0  0  0
 22  4  1  0  0  0  0
 22 16  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  2  0  0  0  0
 25  5  1  0  0  0  0
 25  6  1  0  0  0  0
 25 17  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036054

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,23,26-27H,16-18H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11-

> <INCHI_KEY>
XVQDCCGQSOTQBN-RXCALXPUSA-N

> <FORMULA>
C25H36O2

> <MOLECULAR_WEIGHT>
368.5521

> <EXACT_MASS>
368.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.640617914824745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
4.605167264333334

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.75904467679283

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089784856860705

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
124.51209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036054
     RDKit          3D
12'-Apo-b-carotene-3,12'-diol
 63 63  0  0  0  0  0  0  0  0999 V2000
   -6.2350   -2.0057    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497   -0.5873    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366   -0.2506    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -1.3507    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -1.3606    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -2.5822    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -3.8725    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -2.5793    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -1.3687    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -1.4296    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -0.3318    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    1.0552   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -0.5545    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    0.5164    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    0.2357    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.2737   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    1.0192   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6133    2.1935   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2621   -0.3231    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378   -0.2943    1.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    1.1779   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101    1.8584    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    1.6690   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    1.6695   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250    1.5152   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2408    2.7109   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9380    0.4005    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530   -2.6169   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3390   -2.1273    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364   -2.4628    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -2.3795    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -0.4425    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -3.9298   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -4.7401    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -3.9176    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -3.5675    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -0.4141    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -2.4465    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    1.7708    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    1.1444    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    1.3572   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -1.5675    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    1.5513   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6598   -0.7888    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480    2.3068   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5352    1.8296   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    2.5335    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1108    2.9870   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9841   -0.4719   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5604   -1.1593    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7019   -1.0190    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    2.4637    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537    1.1112    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055    2.5960    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841    2.7968   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    1.6961    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    1.2519   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    1.0036   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629    2.7256   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1346    1.2219   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2064    2.6443   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1825    0.8037    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8608   -0.1485   -0.2700 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.671  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   25                                                            
CONECT    6   25                                                            
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9   12   13                                                       
CONECT   10    7   19                                                       
CONECT   11    8   21                                                       
CONECT   12    9   19                                                       
CONECT   13    9   20                                                       
CONECT   14   15   20                                                       
CONECT   15   14   24                                                       
CONECT   16   22   23                                                       
CONECT   17   23   25                                                       
CONECT   18   21   26                                                       
CONECT   19    1   10   12                                                  
CONECT   20    2   13   14                                                  
CONECT   21    3   11   18                                                  
CONECT   22    4   16   24                                                  
CONECT   23   16   17   27                                                  
CONECT   24   15   22   25                                                  
CONECT   25    5    6   17   24                                             
CONECT   26   18                                                            
CONECT   27   23                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0036054
HETATM    1  C1  UNL     1      -6.235  -2.006   0.312  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.850  -0.587   0.157  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.537  -0.251   0.116  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.619  -1.351   0.232  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.317  -1.361   0.234  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.519  -2.582   0.362  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.240  -3.873   0.496  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.211  -2.579   0.363  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.572  -1.369   0.238  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.885  -1.430   0.246  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.803  -0.332   0.133  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.332   1.055  -0.001  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.105  -0.554   0.154  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.085   0.516   0.043  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.401   0.236   0.071  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.389   1.274  -0.036  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.676   1.019  -0.011  1.00  0.00           C  
HETATM   18  C18 UNL     1       9.613   2.194  -0.132  1.00  0.00           C  
HETATM   19  C19 UNL     1       9.262  -0.323   0.126  1.00  0.00           C  
HETATM   20  O1  UNL     1      10.038  -0.294   1.299  1.00  0.00           O  
HETATM   21  C20 UNL     1      -4.310   1.178  -0.031  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.810   1.858   1.256  1.00  0.00           C  
HETATM   23  C22 UNL     1      -2.917   1.669  -0.231  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.189   1.669  -1.200  1.00  0.00           C  
HETATM   25  C24 UNL     1      -6.625   1.515  -0.901  1.00  0.00           C  
HETATM   26  O2  UNL     1      -7.241   2.711  -0.550  1.00  0.00           O  
HETATM   27  C25 UNL     1      -6.938   0.401   0.051  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.853  -2.617  -0.531  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.339  -2.127   0.408  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.836  -2.463   1.263  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.043  -2.379   0.338  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.809  -0.442   0.145  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.933  -3.930  -0.393  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.564  -4.740   0.389  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.885  -3.918   1.386  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.279  -3.567   0.466  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.122  -0.414   0.135  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.306  -2.446   0.351  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.967   1.771   0.598  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.301   1.144   0.328  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.491   1.357  -1.057  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.484  -1.567   0.257  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.841   1.551  -0.067  1.00  0.00           H  
HETATM   44  H17 UNL     1       6.660  -0.789   0.178  1.00  0.00           H  
HETATM   45  H18 UNL     1       7.048   2.307  -0.143  1.00  0.00           H  
HETATM   46  H19 UNL     1      10.535   1.830  -0.662  1.00  0.00           H  
HETATM   47  H20 UNL     1       9.903   2.533   0.885  1.00  0.00           H  
HETATM   48  H21 UNL     1       9.111   2.987  -0.713  1.00  0.00           H  
HETATM   49  H22 UNL     1       9.984  -0.472  -0.714  1.00  0.00           H  
HETATM   50  H23 UNL     1       8.560  -1.159   0.180  1.00  0.00           H  
HETATM   51  H24 UNL     1      10.702  -1.019   1.321  1.00  0.00           H  
HETATM   52  H25 UNL     1      -3.975   2.464   1.698  1.00  0.00           H  
HETATM   53  H26 UNL     1      -5.054   1.111   2.039  1.00  0.00           H  
HETATM   54  H27 UNL     1      -5.605   2.596   1.056  1.00  0.00           H  
HETATM   55  H28 UNL     1      -2.984   2.797  -0.510  1.00  0.00           H  
HETATM   56  H29 UNL     1      -2.274   1.696   0.645  1.00  0.00           H  
HETATM   57  H30 UNL     1      -2.498   1.252  -1.164  1.00  0.00           H  
HETATM   58  H31 UNL     1      -4.897   1.004  -2.059  1.00  0.00           H  
HETATM   59  H32 UNL     1      -4.963   2.726  -1.429  1.00  0.00           H  
HETATM   60  H33 UNL     1      -7.135   1.222  -1.875  1.00  0.00           H  
HETATM   61  H34 UNL     1      -8.206   2.644  -0.499  1.00  0.00           H  
HETATM   62  H35 UNL     1      -7.183   0.804   1.048  1.00  0.00           H  
HETATM   63  H36 UNL     1      -7.861  -0.149  -0.270  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   27
CONECT    3    4   21
CONECT    4    5    5   31
CONECT    5    6   32
CONECT    6    7    8    8
CONECT    7   33   34   35
CONECT    8    9   36
CONECT    9   10   10   37
CONECT   10   11   38
CONECT   11   12   13   13
CONECT   12   39   40   41
CONECT   13   14   42
CONECT   14   15   15   43
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   18   19
CONECT   18   46   47   48
CONECT   19   20   49   50
CONECT   20   51
CONECT   21   22   23   24
CONECT   22   52   53   54
CONECT   23   55   56   57
CONECT   24   25   58   59
CONECT   25   26   27   60
CONECT   26   61
CONECT   27   62   63
END

HMDB0036054
     RDKit          3D
12'-Apo-b-carotene-3,12'-diol
 63 63  0  0  0  0  0  0  0  0999 V2000
   -6.2350   -2.0057    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497   -0.5873    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366   -0.2506    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -1.3507    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -1.3606    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -2.5822    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -3.8725    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -2.5793    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -1.3687    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -1.4296    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -0.3318    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    1.0552   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -0.5545    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    0.5164    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    0.2357    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.2737   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    1.0192   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6133    2.1935   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2621   -0.3231    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378   -0.2943    1.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    1.1779   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101    1.8584    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    1.6690   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    1.6695   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250    1.5152   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2408    2.7109   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9380    0.4005    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530   -2.6169   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3390   -2.1273    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364   -2.4628    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -2.3795    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -0.4425    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -3.9298   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -4.7401    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -3.9176    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -3.5675    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -0.4141    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -2.4465    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    1.7708    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    1.1444    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    1.3572   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -1.5675    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    1.5513   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6598   -0.7888    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480    2.3068   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5352    1.8296   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    2.5335    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1108    2.9870   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9841   -0.4719   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5604   -1.1593    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7019   -1.0190    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    2.4637    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537    1.1112    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055    2.5960    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841    2.7968   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    1.6961    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    1.2519   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    1.0036   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629    2.7256   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1346    1.2219   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2064    2.6443   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1825    0.8037    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8608   -0.1485   -0.2700 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27  2  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₂

Average Molecular Weight

368.5521

Monoisotopic Molecular Weight

368.271530396

IUPAC Name

4-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

Traditional Name

4-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

CAS Registry Number

120021-87-6

SMILES

C\C(CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C25H36O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,23,26-27H,16-18H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11-

InChI Key

XVQDCCGQSOTQBN-RXCALXPUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036054)

Source

Endogenous

Endogenous (HMDB: HMDB0036054)

Plant

Plant (HMDB: HMDB0036054)

Animal

Animal (HMDB: HMDB0036054)

Exogenous

Food

Food (HMDB: HMDB0036054)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036054)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036054)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036054)

Lipid metabolism pathway (HMDB: HMDB0036054)

Cellular process

Cell signaling (HMDB: HMDB0036054)

Biochemical process

Lipid transport (HMDB: HMDB0036054)

Role

Biological role

Energy source (HMDB: HMDB0036054)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036054)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0041 g/L	ALOGPS
logP	5.84	ALOGPS
logP	4.61	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	16.76	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.51 m³·mol⁻¹	ChemAxon
Polarizability	46.64 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	198.227	31661259
DarkChem	[M-H]-	194.695	31661259
DeepCCS	[M+H]+	208.467	30932474
DeepCCS	[M-H]-	206.071	30932474
DeepCCS	[M-2H]-	239.366	30932474
DeepCCS	[M+Na]+	214.454	30932474
AllCCS	[M+H]+	199.9	32859911
AllCCS	[M+H-H2O]+	197.2	32859911
AllCCS	[M+NH4]+	202.4	32859911
AllCCS	[M+Na]+	203.1	32859911
AllCCS	[M-H]-	197.4	32859911
AllCCS	[M+Na-2H]-	198.7	32859911
AllCCS	[M+HCOO]-	200.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12'-Apo-b-carotene-3,12'-diol	C\C(CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C	4260.3	Standard polar	33892256
12'-Apo-b-carotene-3,12'-diol	C\C(CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C	3127.0	Standard non polar	33892256
12'-Apo-b-carotene-3,12'-diol	C\C(CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C	3061.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12'-Apo-b-carotene-3,12'-diol,1TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(\C)CO[Si](C)(C)C)C(C)(C)CC(O)C1	3274.7	Semi standard non polar	33892256
12'-Apo-b-carotene-3,12'-diol,1TMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(\C)CO)C(C)(C)CC(O[Si](C)(C)C)C1	3194.3	Semi standard non polar	33892256
12'-Apo-b-carotene-3,12'-diol,2TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(\C)CO[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	3223.9	Semi standard non polar	33892256
12'-Apo-b-carotene-3,12'-diol,1TBDMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(\C)CO[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C1	3493.8	Semi standard non polar	33892256
12'-Apo-b-carotene-3,12'-diol,1TBDMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(\C)CO)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	3420.8	Semi standard non polar	33892256
12'-Apo-b-carotene-3,12'-diol,2TBDMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(\C)CO[Si](C)(C)C(C)(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	3674.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 12'-Apo-b-carotene-3,12'-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-1019000000-89fa16016820de1c2ff9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12'-Apo-b-carotene-3,12'-diol GC-MS (2 TMS) - 70eV, Positive	splash10-0002-4101900000-d2c1ea494f61f3b8e3f0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12'-Apo-b-carotene-3,12'-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12'-Apo-b-carotene-3,12'-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12'-Apo-b-carotene-3,12'-diol 10V, Positive-QTOF	splash10-0uxr-0219000000-f655ff9c08736e264afd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12'-Apo-b-carotene-3,12'-diol 20V, Positive-QTOF	splash10-0uyj-2945000000-c27b0523caaa654693ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12'-Apo-b-carotene-3,12'-diol 40V, Positive-QTOF	splash10-01c0-3942000000-8febd95a4b91fa29daff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12'-Apo-b-carotene-3,12'-diol 10V, Negative-QTOF	splash10-014i-0009000000-da27b4ad515e3b4bd214	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12'-Apo-b-carotene-3,12'-diol 20V, Negative-QTOF	splash10-014j-0009000000-1e8577f518e74f86694f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12'-Apo-b-carotene-3,12'-diol 40V, Negative-QTOF	splash10-0kg9-4229000000-df3278c7422125c36003	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12'-Apo-b-carotene-3,12'-diol 10V, Negative-QTOF	splash10-0002-0009000000-fe61360eb735ce97d542	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12'-Apo-b-carotene-3,12'-diol 20V, Negative-QTOF	splash10-00kr-0119000000-87ce1ab20550d19f90df	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12'-Apo-b-carotene-3,12'-diol 40V, Negative-QTOF	splash10-001i-0974000000-647d1a6e7f09b7a41a43	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12'-Apo-b-carotene-3,12'-diol 10V, Positive-QTOF	splash10-0i00-0369000000-1bf5ad3297e85f3feacc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12'-Apo-b-carotene-3,12'-diol 20V, Positive-QTOF	splash10-06si-2794000000-db4857cc1409f52691cd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12'-Apo-b-carotene-3,12'-diol 40V, Positive-QTOF	splash10-000t-0900000000-96ff6de0350ca151784c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014876

KNApSAcK ID

C00054523

Chemspider ID

35014087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751907

PDB ID

Not Available

ChEBI ID

143064

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 12'-Apo-b-carotene-3,12'-diol (HMDB0036054)

MOL for HMDB0036054 (12'-Apo-b-carotene-3,12'-diol)

3D MOL for HMDB0036054 (12'-Apo-b-carotene-3,12'-diol)

3D SDF for HMDB0036054 (12'-Apo-b-carotene-3,12'-diol)

3D-SDF for HMDB0036054 (12'-Apo-b-carotene-3,12'-diol)

PDB for HMDB0036054 (12'-Apo-b-carotene-3,12'-diol)

3D PDB for HMDB0036054 (12'-Apo-b-carotene-3,12'-diol)

SMILES for HMDB0036054 (12'-Apo-b-carotene-3,12'-diol)

INCHI for HMDB0036054 (12'-Apo-b-carotene-3,12'-diol)

Structure for HMDB0036054 (12'-Apo-b-carotene-3,12'-diol)

3D Structure for HMDB0036054 (12'-Apo-b-carotene-3,12'-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra