Hmdb loader

Showing metabocard for Isomytiloxanthin (HMDB0036918)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:06:15 UTC
Update Date2022-03-07 02:55:07 UTC
HMDB IDHMDB0036918
Secondary Accession Numbers
  • HMDB36918
Metabolite Identification
Common NameIsomytiloxanthin
DescriptionIsomytiloxanthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Isomytiloxanthin.
Structure
Data?1563862949
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036918 (Isomytiloxanthin)


  Mrv0541 05061309242D          

 44 45  0  0  0  0            999 V2000
   14.7009   -5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1299   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1693   -5.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2299   -5.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1719  -10.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4154   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7009   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8443   -9.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 40  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036918 (Isomytiloxanthin)

HMDB0036918
     RDKit          3D
Isomytiloxanthin
 98 99  0  0  0  0  0  0  0  0999 V2000
    7.3287   -2.1188   -2.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722   -1.0128   -3.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0545    1.1046    1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 98  1  0
M  END
Download

3D SDF for HMDB0036918 (Isomytiloxanthin)


  Mrv0541 05061309242D          

 44 45  0  0  0  0            999 V2000
   14.7009   -5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1299   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5575   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5588  -11.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2299   -5.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4154   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2720   -6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1299  -10.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4154   -6.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7009   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9865   -6.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2720   -5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4154   -9.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8443   -9.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8431   -5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1286   -5.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0450   -9.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7969  -10.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5575   -4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4141   -6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2325   -9.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852   -6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4141   -6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2733   -9.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -5.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9844  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7022   -9.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707   -7.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1396  -10.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1719   -9.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38  7  1  0  0  0  0
 38  8  1  0  0  0  0
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 38 36  1  0  0  0  0
 39  9  1  0  0  0  0
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 41 34  1  0  0  0  0
 42 35  2  0  0  0  0
 43 37  2  0  0  0  0
 44 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036918

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13-,19-14-,28-15-,29-16+,30-18-,31-20+

> <INCHI_KEY>
BNDHJHDWBOVXQE-DUUAFRJNSA-N

> <FORMULA>
C40H54O4

> <MOLECULAR_WEIGHT>
598.8544

> <EXACT_MASS>
598.402210216

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
72.78013836643015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one

> <ALOGPS_LOGP>
6.97

> <JCHEM_LOGP>
7.723210195333335

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.12406833018474

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.971285550061722

> <JCHEM_PKA_STRONGEST_BASIC>
-1.170337073067877

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
192.45780000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036918 (Isomytiloxanthin)

HMDB0036918
     RDKit          3D
Isomytiloxanthin
 98 99  0  0  0  0  0  0  0  0999 V2000
    7.3287   -2.1188   -2.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722   -1.0128   -3.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    0.2392   -3.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    0.4236   -2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9885    0.5561   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834    0.6754    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0545    1.1046    1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7801    0.4255    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    0.0103    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151   -0.3434    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -0.4110    2.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984   -0.5196    3.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -0.6169    3.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -0.7924    2.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -0.9794    3.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -1.1717    3.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -1.3676    4.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -1.3007    5.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -1.5720    4.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795   -1.2586    4.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179   -0.5779    3.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859   -0.2169    3.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2361   -0.5336    4.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0755    0.4014    2.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683    0.5319    2.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7253    0.9016    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9860    0.8039    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9874    1.4900    0.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2987   -0.5706   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7322   -0.9899    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9391   -1.0764   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2022   -0.1283   -2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9535   -0.4928   -3.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7584    1.2255   -2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7776    1.7329   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0985    1.9824   -1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3624    3.0673   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1795    1.2929   -4.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1540    2.6044   -3.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476    1.4075   -5.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6514    0.9358   -4.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8326   -0.4574   -5.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351   -1.1362   -4.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897   -1.2335   -5.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240   -1.8503   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8679   -3.0355   -3.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527   -2.3285   -3.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9628    0.7807    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264    2.1823    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    0.5177    2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629    0.7104    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    0.0030   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -0.6034    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    0.4023    4.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -1.2943    4.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159   -1.0121    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -0.6287    4.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.7934    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -0.9455    4.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -1.1808    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -0.2897    5.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -1.5460    6.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -2.1697    5.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -2.2260    5.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927   -1.5452    5.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -0.3696    2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8549   -1.4075    4.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186   -0.3580    5.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9682    0.3611    4.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095    0.3061    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3713    1.9409    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7783    0.8768    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7046   -1.2232    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9825   -1.0563    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4684   -0.3237   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8321   -1.4466   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2542   -1.9784   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7527    1.1655   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9249    1.9244   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2256    1.2493   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0053    2.9919   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2911    3.2549   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8081    3.2105    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8506    3.9240   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550    2.4823   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5352    3.3924   -4.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1791    3.0237   -3.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977    2.4452   -5.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768    0.7364   -5.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257    1.3378   -6.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    1.6449   -5.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397    1.1106   -3.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2270   -0.4324   -6.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3442   -1.4062   -3.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849   -1.1065   -6.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274   -2.3152   -5.1142 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
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  6  8  2  0
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  9 10  2  0
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 42 44  1  0
 44  2  1  0
 35 27  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 10 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 34 79  1  0
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
M  END
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PDB for HMDB0036918 (Isomytiloxanthin)

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      27.442  -9.865   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.109 -16.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.441  -7.555   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.776 -20.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.773 -13.715   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.241 -15.708   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.116  -9.455   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.096  -9.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.304 -21.322   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.788 -20.049   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.775 -13.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.442 -14.485   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.774 -11.405   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.109 -19.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.775 -12.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.442 -16.025   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.108 -12.175   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.774  -9.865   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.775 -18.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.443 -18.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.107  -9.865   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.773 -10.635   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.106 -13.715   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.284 -17.422   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.772 -11.405   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.821 -20.049   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.444 -19.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.442 -11.405   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.775 -16.795   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.441  -9.095   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.776 -19.105   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.440 -12.945   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.767 -17.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.772 -12.945   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      39.811 -18.869   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.440 -11.405   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.110 -18.335   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.106 -10.635   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.304 -19.782   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.777 -18.335   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.439 -13.715   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      41.327 -19.137   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      34.110 -16.795   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      35.788 -17.155   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   38                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   39                                                            
CONECT   11   12   15                                                       
CONECT   12   11   16                                                       
CONECT   13   17   18                                                       
CONECT   14   19   20                                                       
CONECT   15   11   28                                                       
CONECT   16   12   29                                                       
CONECT   17   13   28                                                       
CONECT   18   13   30                                                       
CONECT   19   14   29                                                       
CONECT   20   14   31                                                       
CONECT   21   22   30                                                       
CONECT   22   21   36                                                       
CONECT   23   32   34                                                       
CONECT   24   33   35                                                       
CONECT   25   34   38                                                       
CONECT   26   35   39                                                       
CONECT   27   37   40                                                       
CONECT   28    1   15   17                                                  
CONECT   29    2   16   19                                                  
CONECT   30    3   18   21                                                  
CONECT   31    4   20   37                                                  
CONECT   32    5   23   36                                                  
CONECT   33    6   24   40                                                  
CONECT   34   23   25   41                                                  
CONECT   35   24   26   42                                                  
CONECT   36   22   32   38                                                  
CONECT   37   27   31   43                                                  
CONECT   38    7    8   25   36                                             
CONECT   39    9   10   26   40                                             
CONECT   40   27   33   39   44                                             
CONECT   41   34                                                            
CONECT   42   35                                                            
CONECT   43   37                                                            
CONECT   44   40                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END
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3D PDB for HMDB0036918 (Isomytiloxanthin)

COMPND    HMDB0036918
HETATM    1  C1  UNL     1       7.329  -2.119  -2.964  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.772  -1.013  -3.866  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.683   0.239  -3.367  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.213   0.424  -2.042  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.989   0.556  -0.890  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.883   0.675   0.500  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.055   1.105   1.369  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.780   0.425   1.149  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.550   0.010   0.538  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.515  -0.343   1.257  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.490  -0.411   2.666  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.698  -0.520   3.592  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.358  -0.617   3.293  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.051  -0.792   2.662  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.051  -0.979   3.564  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.303  -1.172   3.282  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.344  -1.368   4.009  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.269  -1.301   5.514  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.411  -1.572   4.762  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.680  -1.259   4.589  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.118  -0.578   3.399  1.00  0.00           C  
HETATM   22  C22 UNL     1      -6.386  -0.217   3.375  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.236  -0.534   4.606  1.00  0.00           C  
HETATM   24  C24 UNL     1      -7.075   0.401   2.264  1.00  0.00           C  
HETATM   25  O1  UNL     1      -8.368   0.532   2.572  1.00  0.00           O  
HETATM   26  C25 UNL     1      -6.725   0.902   0.954  1.00  0.00           C  
HETATM   27  C26 UNL     1      -7.986   0.804   0.041  1.00  0.00           C  
HETATM   28  O2  UNL     1      -8.987   1.490   0.780  1.00  0.00           O  
HETATM   29  C27 UNL     1      -8.299  -0.571  -0.249  1.00  0.00           C  
HETATM   30  C28 UNL     1      -9.732  -0.990   0.004  1.00  0.00           C  
HETATM   31  C29 UNL     1      -7.939  -1.076  -1.627  1.00  0.00           C  
HETATM   32  C30 UNL     1      -7.202  -0.128  -2.482  1.00  0.00           C  
HETATM   33  O3  UNL     1      -6.954  -0.493  -3.604  1.00  0.00           O  
HETATM   34  C31 UNL     1      -6.758   1.226  -2.060  1.00  0.00           C  
HETATM   35  C32 UNL     1      -7.778   1.733  -1.131  1.00  0.00           C  
HETATM   36  C33 UNL     1      -9.099   1.982  -1.870  1.00  0.00           C  
HETATM   37  C34 UNL     1      -7.362   3.067  -0.555  1.00  0.00           C  
HETATM   38  C35 UNL     1       8.180   1.293  -4.295  1.00  0.00           C  
HETATM   39  C36 UNL     1       8.154   2.604  -3.528  1.00  0.00           C  
HETATM   40  C37 UNL     1       7.448   1.408  -5.588  1.00  0.00           C  
HETATM   41  C38 UNL     1       9.651   0.936  -4.538  1.00  0.00           C  
HETATM   42  C39 UNL     1       9.833  -0.457  -5.060  1.00  0.00           C  
HETATM   43  O4  UNL     1      10.735  -1.136  -4.253  1.00  0.00           O  
HETATM   44  C40 UNL     1       8.490  -1.234  -5.138  1.00  0.00           C  
HETATM   45  H1  UNL     1       7.624  -1.850  -1.926  1.00  0.00           H  
HETATM   46  H2  UNL     1       7.868  -3.035  -3.328  1.00  0.00           H  
HETATM   47  H3  UNL     1       6.253  -2.328  -3.107  1.00  0.00           H  
HETATM   48  H4  UNL     1       8.963   0.781   0.868  1.00  0.00           H  
HETATM   49  H5  UNL     1       8.026   2.182   1.579  1.00  0.00           H  
HETATM   50  H6  UNL     1       8.042   0.518   2.343  1.00  0.00           H  
HETATM   51  H7  UNL     1       5.863   0.710   2.220  1.00  0.00           H  
HETATM   52  H8  UNL     1       4.519   0.003  -0.566  1.00  0.00           H  
HETATM   53  H9  UNL     1       2.614  -0.603   0.682  1.00  0.00           H  
HETATM   54  H10 UNL     1       4.933   0.402   4.122  1.00  0.00           H  
HETATM   55  H11 UNL     1       4.410  -1.294   4.429  1.00  0.00           H  
HETATM   56  H12 UNL     1       5.516  -1.012   3.101  1.00  0.00           H  
HETATM   57  H13 UNL     1       2.471  -0.629   4.399  1.00  0.00           H  
HETATM   58  H14 UNL     1       0.820  -0.793   1.648  1.00  0.00           H  
HETATM   59  H15 UNL     1       0.478  -0.945   4.600  1.00  0.00           H  
HETATM   60  H16 UNL     1      -1.683  -1.181   2.203  1.00  0.00           H  
HETATM   61  H17 UNL     1      -1.022  -0.290   5.387  1.00  0.00           H  
HETATM   62  H18 UNL     1      -2.073  -1.546   6.173  1.00  0.00           H  
HETATM   63  H19 UNL     1      -0.727  -2.170   5.251  1.00  0.00           H  
HETATM   64  H20 UNL     1      -3.320  -2.226   5.729  1.00  0.00           H  
HETATM   65  H21 UNL     1      -5.393  -1.545   5.359  1.00  0.00           H  
HETATM   66  H22 UNL     1      -4.493  -0.370   2.579  1.00  0.00           H  
HETATM   67  H23 UNL     1      -7.855  -1.407   4.482  1.00  0.00           H  
HETATM   68  H24 UNL     1      -6.719  -0.358   5.541  1.00  0.00           H  
HETATM   69  H25 UNL     1      -7.968   0.361   4.563  1.00  0.00           H  
HETATM   70  H26 UNL     1      -5.909   0.306   0.454  1.00  0.00           H  
HETATM   71  H27 UNL     1      -6.371   1.941   1.016  1.00  0.00           H  
HETATM   72  H28 UNL     1      -9.778   0.877   0.907  1.00  0.00           H  
HETATM   73  H29 UNL     1      -7.705  -1.223   0.490  1.00  0.00           H  
HETATM   74  H30 UNL     1      -9.982  -1.056   1.075  1.00  0.00           H  
HETATM   75  H31 UNL     1     -10.468  -0.324  -0.470  1.00  0.00           H  
HETATM   76  H32 UNL     1      -9.866  -2.056  -0.352  1.00  0.00           H  
HETATM   77  H33 UNL     1      -8.832  -1.447  -2.171  1.00  0.00           H  
HETATM   78  H34 UNL     1      -7.254  -1.978  -1.529  1.00  0.00           H  
HETATM   79  H35 UNL     1      -6.779   1.921  -2.946  1.00  0.00           H  
HETATM   80  H36 UNL     1      -5.753   1.166  -1.671  1.00  0.00           H  
HETATM   81  H37 UNL     1      -9.925   1.924  -1.196  1.00  0.00           H  
HETATM   82  H38 UNL     1      -9.226   1.249  -2.699  1.00  0.00           H  
HETATM   83  H39 UNL     1      -9.005   2.992  -2.295  1.00  0.00           H  
HETATM   84  H40 UNL     1      -6.291   3.255  -0.599  1.00  0.00           H  
HETATM   85  H41 UNL     1      -7.808   3.211   0.484  1.00  0.00           H  
HETATM   86  H42 UNL     1      -7.851   3.924  -1.145  1.00  0.00           H  
HETATM   87  H43 UNL     1       7.755   2.482  -2.479  1.00  0.00           H  
HETATM   88  H44 UNL     1       7.535   3.392  -4.045  1.00  0.00           H  
HETATM   89  H45 UNL     1       9.179   3.024  -3.503  1.00  0.00           H  
HETATM   90  H46 UNL     1       6.998   2.445  -5.651  1.00  0.00           H  
HETATM   91  H47 UNL     1       6.577   0.736  -5.694  1.00  0.00           H  
HETATM   92  H48 UNL     1       8.126   1.338  -6.499  1.00  0.00           H  
HETATM   93  H49 UNL     1      10.069   1.645  -5.249  1.00  0.00           H  
HETATM   94  H50 UNL     1      10.140   1.111  -3.543  1.00  0.00           H  
HETATM   95  H51 UNL     1      10.227  -0.432  -6.101  1.00  0.00           H  
HETATM   96  H52 UNL     1      10.344  -1.406  -3.373  1.00  0.00           H  
HETATM   97  H53 UNL     1       7.985  -1.106  -6.063  1.00  0.00           H  
HETATM   98  H54 UNL     1       8.827  -2.315  -5.114  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   44
CONECT    3    4   38
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   48   49   50
CONECT    8    9   51
CONECT    9   10   10   52
CONECT   10   11   53
CONECT   11   12   13   13
CONECT   12   54   55   56
CONECT   13   14   57
CONECT   14   15   15   58
CONECT   15   16   59
CONECT   16   17   17   60
CONECT   17   18   19
CONECT   18   61   62   63
CONECT   19   20   20   64
CONECT   20   21   65
CONECT   21   22   22   66
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   25   26
CONECT   26   27   70   71
CONECT   27   28   29   35
CONECT   28   72
CONECT   29   30   31   73
CONECT   30   74   75   76
CONECT   31   32   77   78
CONECT   32   33   33   34
CONECT   34   35   79   80
CONECT   35   36   37
CONECT   36   81   82   83
CONECT   37   84   85   86
CONECT   38   39   40   41
CONECT   39   87   88   89
CONECT   40   90   91   92
CONECT   41   42   93   94
CONECT   42   43   44   95
CONECT   43   96
CONECT   44   97   98
END
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SMILES for HMDB0036918 (Isomytiloxanthin)

CC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C
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INCHI for HMDB0036918 (Isomytiloxanthin)

InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13-,19-14-,28-15-,29-16+,30-18-,31-20+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3'r,5R,6R)-7,8-didehydro-5',6',7',8'-tetrahydro-3',8'-dioxo-beta,beta-Carotene-3,6'-diolHMDB
7,8-didehydro-5',6',7',8'-tetrahydro-3,6'-Dihydroxy-b,b-carotene-3,8-dioneHMDB
Chemical FormulaC40H54O4
Average Molecular Weight598.8544
Monoisotopic Molecular Weight598.402210216
IUPAC Name4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one
Traditional Name4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one
CAS Registry Number50906-60-0
SMILES
CC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C
InChI Identifier
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13-,19-14-,28-15-,29-16+,30-18-,31-20+
InChI KeyBNDHJHDWBOVXQE-DUUAFRJNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • B'-hydroxy-alpha,beta-unsaturated-ketone
  • Beta-hydroxy ketone
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Acryloyl-group
  • Cyclic alcohol
  • Alpha,beta-unsaturated ketone
  • Enone
  • Tertiary alcohol
  • Cyclic ketone
  • Ketone
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP6.97ALOGPS
logP7.72ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)13.97ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity192.46 m³·mol⁻¹ChemAxon
Polarizability72.78 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+255.12630932474
DeepCCS[M-H]-253.30130932474
DeepCCS[M-2H]-286.54330932474
DeepCCS[M+Na]+260.73230932474
AllCCS[M+H]+261.132859911
AllCCS[M+H-H2O]+259.632859911
AllCCS[M+NH4]+262.632859911
AllCCS[M+Na]+263.032859911
AllCCS[M-H]-239.632859911
AllCCS[M+Na-2H]-244.232859911
AllCCS[M+HCOO]-249.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsomytiloxanthinCC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C6316.4Standard polar33892256
IsomytiloxanthinCC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C4729.6Standard non polar33892256
IsomytiloxanthinCC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C4765.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isomytiloxanthin,1TMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)CC(=O)CC2(C)C)C(C)(C)CC(O)C14795.9Semi standard non polar33892256
Isomytiloxanthin,1TMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)CC(=O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14767.5Semi standard non polar33892256
Isomytiloxanthin,1TMS,isomer #3CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)CC(O[Si](C)(C)C)=CC2(C)C)C(C)(C)CC(O)C14751.6Semi standard non polar33892256
Isomytiloxanthin,1TMS,isomer #4CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)C=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)C14826.1Semi standard non polar33892256
Isomytiloxanthin,1TMS,isomer #5CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14729.1Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)CC(=O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14719.6Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14686.8Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #3CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC2(C)C)C(C)(C)CC(O)C14693.5Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #4CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)C14739.0Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #5CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14630.4Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #6CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)CC(O[Si](C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14647.8Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #7CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)C=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14710.9Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #8CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(O[Si](C)(C)C)=CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14588.4Semi standard non polar33892256
Isomytiloxanthin,2TMS,isomer #9CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)C=C(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14638.6Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14594.8Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14581.1Standard non polar33892256
Isomytiloxanthin,3TMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14616.3Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14500.6Standard non polar33892256
Isomytiloxanthin,3TMS,isomer #3CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14667.1Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #3CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C14503.2Standard non polar33892256
Isomytiloxanthin,3TMS,isomer #4CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14551.7Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #4CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14549.9Standard non polar33892256
Isomytiloxanthin,3TMS,isomer #5CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14603.5Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #5CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O)C14551.8Standard non polar33892256
Isomytiloxanthin,3TMS,isomer #6CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(O[Si](C)(C)C)=CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14498.5Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #6CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(O[Si](C)(C)C)=CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14546.9Standard non polar33892256
Isomytiloxanthin,3TMS,isomer #7CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)C=C(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14550.0Semi standard non polar33892256
Isomytiloxanthin,3TMS,isomer #7CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)C=C(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14545.6Standard non polar33892256
Isomytiloxanthin,4TMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14480.1Semi standard non polar33892256
Isomytiloxanthin,4TMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)CC(O[Si](C)(C)C)=CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14530.6Standard non polar33892256
Isomytiloxanthin,4TMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14521.5Semi standard non polar33892256
Isomytiloxanthin,4TMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)CC2(C)C)O[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C14534.9Standard non polar33892256
Isomytiloxanthin,1TBDMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC2(C)C)C(C)(C)CC(O)C15008.9Semi standard non polar33892256
Isomytiloxanthin,1TBDMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)CC(=O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C15001.6Semi standard non polar33892256
Isomytiloxanthin,1TBDMS,isomer #3CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)C(C)(C)CC(O)C14985.0Semi standard non polar33892256
Isomytiloxanthin,1TBDMS,isomer #4CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)C15048.3Semi standard non polar33892256
Isomytiloxanthin,1TBDMS,isomer #5CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C14946.5Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #1CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C15192.4Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #2CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O[Si](C)(C)C(C)(C)C)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C15145.6Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #3CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C(C)(C)C)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)C(C)(C)CC(O)C15163.3Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #4CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)C15202.2Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #5CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(=O)CC2(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C15097.7Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #6CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C15125.2Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #7CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=O)CC2(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C15182.6Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #8CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C15044.4Semi standard non polar33892256
Isomytiloxanthin,2TBDMS,isomer #9CC1=C(C#C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(\C)C(=CC2(O)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C15095.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-5200390000-3bceabb917401a1d351c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-3010119000-75605dfc704432be70cd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isomytiloxanthin GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 10V, Positive-QTOFsplash10-01q9-0100490000-45298bd58ca3863e6fdf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 20V, Positive-QTOFsplash10-03fr-0454950000-0d1a2c3d9b9d7a2f33ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 40V, Positive-QTOFsplash10-0r29-4986610000-353e579e8d279f05acbb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 10V, Negative-QTOFsplash10-0002-0200290000-94c8d848637baee78dc52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 20V, Negative-QTOFsplash10-0fba-0901780000-f87e536ca8468ea69a1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 40V, Negative-QTOFsplash10-0ugu-7803960000-15bdfe9255abe03ea1aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 10V, Positive-QTOFsplash10-0532-0101390000-812e3b871d41c72cd9332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 20V, Positive-QTOFsplash10-03di-1221890000-2f42d20514b57e9525192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 40V, Positive-QTOFsplash10-0005-8838910000-7ede3d0a5c7137ca4f242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 10V, Negative-QTOFsplash10-0002-0301190000-94faa46a5357175b20032021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 20V, Negative-QTOFsplash10-0kbn-0802980000-dd6b4af73cef23c5ef812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isomytiloxanthin 40V, Negative-QTOFsplash10-055r-3659150000-5d41eb6cfada3eedeb8d2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015883
KNApSAcK IDC00023054
Chemspider ID35014315
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752091
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.