Hmdb loader

Showing metabocard for Triticusterol (HMDB0033194)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:19 UTC
Update Date2022-03-07 02:53:37 UTC
HMDB IDHMDB0033194
Secondary Accession Numbers
  • HMDB33194
Metabolite Identification
Common NameTriticusterol
DescriptionTriticusterol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review a small amount of articles have been published on Triticusterol.
Structure
Data?1563862366
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033194 (Triticusterol)


  Mrv1652307201900012D          

 33 36  0  0  0  0            999 V2000
 9997.8391 9999.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.976210001.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.1267 9997.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9997.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8374 9999.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 9999.2664 9998.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264410000.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549910000.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5499 9999.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2644 9999.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.978910000.3905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9788 9999.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.7635 9999.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2483 9999.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763510000.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10001.479210001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10003.624210000.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10001.479210001.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 19  1  0  0  0  0
 19  2  1  1  0  0  0
M  END
Download

3D MOL for HMDB0033194 (Triticusterol)

HMDB0033194
     RDKit          3D
Triticusterol
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.8253    0.0344    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125   -0.1169    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -1.2000    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -0.9185    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    0.0516   -0.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1694   -0.2677   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    0.3227    0.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1286    1.4004   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    1.0707   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -0.3476   -0.9119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8476   -0.6510   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -0.0684    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    0.3043    1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -0.7344    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.7222    0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8903   -2.1416   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9657    1.6918    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295    1.8472    1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307    1.2469    0.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.4182   -0.9214    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -1.4554   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 75  1  0
 30 76  1  0
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 30 78  1  0
M  END
Download

3D SDF for HMDB0033194 (Triticusterol)


  Mrv1652307201900012D          

 33 36  0  0  0  0            999 V2000
 9997.8391 9999.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.976210001.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1267 9997.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9997.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8374 9999.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8374 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5519 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2664 9998.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264410000.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549910000.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5499 9999.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2644 9999.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.978910000.3905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9788 9999.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.7635 9999.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2483 9999.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763510000.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763510001.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479210001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192810001.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908510001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10002.908510002.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049910001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479210001.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 22  1  0  0  0  0
 18 20  1  0  0  0  0
 20  3  1  1  0  0  0
 15 19  1  0  0  0  0
 19  2  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0033194

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25-,27+,28-,29+/m1/s1

> <INCHI_KEY>
QLDNWJOJCDIMKK-WHEMHEAOSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
52.537884266608934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,7S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
7.373577317666668

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.95724607071678

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0679005686684793

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.14759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033194 (Triticusterol)

HMDB0033194
     RDKit          3D
Triticusterol
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.8253    0.0344    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125   -0.1169    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -1.2000    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -0.9185    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    0.0516   -0.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1694   -0.2677   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    0.3227    0.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1286    1.4004   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    1.0707   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -0.3476   -0.9119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8476   -0.6510   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -0.0684    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    0.3043    1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -0.7344    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.7222    0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8903   -2.1416   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975    0.2018    0.9256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0804   -0.4427    2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    1.6918    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295    1.8472    1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307    1.2469    0.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6268    1.2075    0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9729   -0.1389   -0.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6260   -0.3716   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -0.2760   -0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0832   -1.6848   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -1.5622   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    0.8009   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344   -0.0990   -1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    1.7485   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737   -0.6548    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5386    0.8147    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220   -1.7491   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851   -1.9596    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -1.9046    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -0.5314    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    1.0351   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559   -0.3512   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    0.5282   -2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -1.2042   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    0.8443    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.3957   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    1.5495   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    1.2311   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278    1.7714   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -0.9481   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.3041    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    1.3240    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -0.5130    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -1.7202    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -2.6034   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -2.3045   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -2.7773    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -1.4006    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890    0.2727    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552   -0.7051    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    2.1802    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    2.0674    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410    2.9347    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251    1.4296    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4246    1.9099   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7235    1.9603    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4182   -0.9214    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -1.4554   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6468    0.0658   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0385    0.1054   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    0.3668   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -2.2783    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252   -2.0784   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636   -2.5450   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -1.0498   -2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    1.3150   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230   -0.3571   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985    0.4488   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257   -1.0111   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1925    2.4068    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6959    2.4078   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    1.1695    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 12 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
  2 28  1  0
 28 29  1  0
 28 30  1  0
 15  7  1  0
 25 17  1  0
 15 10  1  0
 27 11  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  6
  6 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  6
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  6
 22 62  1  0
 23 63  1  1
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  6
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END
Download

PDB for HMDB0033194 (Triticusterol)

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0    8662.6338666.617   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.6228668.943   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0    8666.6228664.313   0.000  0.00  0.00           H+0
HETATM    4  C   UNK     0    8661.3038661.210   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8658.6368662.754   0.000  0.00  0.00           O+0
HETATM    6  H   UNK     0    8662.6338661.985   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    8661.3028665.841   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.9688665.071   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8659.9688663.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8661.3028662.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8662.6308665.071   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8662.6308663.531   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.9648662.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.2978663.531   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.2948668.166   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8663.9608667.396   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.9608665.856   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8665.2948665.086   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.6278667.396   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.6278665.856   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.0928665.380   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.9978666.626   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0928667.872   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.0928669.412   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8669.4288670.178   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8670.7608669.412   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8672.0968670.178   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8673.4328669.412   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8674.7648670.178   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8673.4328667.872   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8672.0968671.718   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8666.7608670.178   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0    8669.4288668.638   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   10                                                            
CONECT    5    9                                                            
CONECT    6   12                                                            
CONECT    7    8   11                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    5                                                  
CONECT   10    9    4   12                                                  
CONECT   11   12    7    1   17                                             
CONECT   12   11   13   10    6                                             
CONECT   13   12   14                                                       
CONECT   14   13   18                                                       
CONECT   15   16   19                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   11                                                  
CONECT   18   17   14   20                                                  
CONECT   19   20   23   15    2                                             
CONECT   20   19   21   18    3                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   24   33   19   22                                             
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27                                                            
CONECT   32   24                                                            
CONECT   33   23                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END
Download

3D PDB for HMDB0033194 (Triticusterol)

COMPND    HMDB0033194
HETATM    1  C1  UNL     1       6.825   0.034   1.846  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.112  -0.117   0.741  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.118  -1.200   0.592  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.688  -0.918   0.696  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.030   0.052  -0.203  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.169  -0.268  -1.670  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.578   0.323   0.159  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.129   1.400  -0.844  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.250   1.071  -1.285  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.474  -0.348  -0.912  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.848  -0.651  -0.474  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.258  -0.068   0.650  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.191   0.304   1.619  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.126  -0.734   1.517  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.588  -0.722   0.142  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.890  -2.142  -0.119  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.698   0.202   0.926  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.080  -0.443   2.212  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.966   1.692   1.037  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.429   1.847   1.373  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.331   1.247   0.332  1.00  0.00           C  
HETATM   22  O1  UNL     1      -7.627   1.208   0.896  1.00  0.00           O  
HETATM   23  C22 UNL     1      -5.973  -0.139  -0.067  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.626  -0.372  -1.441  1.00  0.00           C  
HETATM   25  C24 UNL     1      -4.508  -0.276  -0.253  1.00  0.00           C  
HETATM   26  C25 UNL     1      -4.083  -1.685  -0.619  1.00  0.00           C  
HETATM   27  C26 UNL     1      -2.727  -1.562  -1.271  1.00  0.00           C  
HETATM   28  C27 UNL     1       6.434   0.801  -0.387  1.00  0.00           C  
HETATM   29  C28 UNL     1       6.934  -0.099  -1.537  1.00  0.00           C  
HETATM   30  C29 UNL     1       7.561   1.749  -0.023  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.674  -0.655   2.663  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.539   0.815   1.946  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.422  -1.749  -0.337  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.385  -1.960   1.403  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.135  -1.905   0.815  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.558  -0.531   1.781  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.494   1.035  -0.063  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.156  -0.351  -2.102  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.694   0.528  -2.241  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.715  -1.204  -1.869  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.626   0.844   1.143  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.072   2.396  -0.334  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.870   1.549  -1.651  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.281   1.231  -2.404  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.028   1.771  -0.897  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.271  -0.948  -1.853  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.551   0.304   2.660  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.798   1.324   1.441  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.682  -0.513   2.255  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.541  -1.720   1.755  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.050  -2.603  -0.582  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.631  -2.304  -0.918  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.009  -2.777   0.780  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.527  -1.401   2.352  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.889   0.273   3.039  1.00  0.00           H  
HETATM   56  H26 UNL     1      -5.155  -0.705   2.285  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.700   2.180   0.084  1.00  0.00           H  
HETATM   58  H28 UNL     1      -3.386   2.067   1.902  1.00  0.00           H  
HETATM   59  H29 UNL     1      -5.641   2.935   1.417  1.00  0.00           H  
HETATM   60  H30 UNL     1      -5.625   1.430   2.369  1.00  0.00           H  
HETATM   61  H31 UNL     1      -6.425   1.910  -0.563  1.00  0.00           H  
HETATM   62  H32 UNL     1      -7.724   1.960   1.544  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.418  -0.921   0.590  1.00  0.00           H  
HETATM   64  H34 UNL     1      -6.755  -1.455  -1.639  1.00  0.00           H  
HETATM   65  H35 UNL     1      -7.647   0.066  -1.391  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.039   0.105  -2.253  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.209   0.367  -1.118  1.00  0.00           H  
HETATM   68  H38 UNL     1      -3.992  -2.278   0.290  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.825  -2.078  -1.338  1.00  0.00           H  
HETATM   70  H40 UNL     1      -2.264  -2.545  -1.463  1.00  0.00           H  
HETATM   71  H41 UNL     1      -2.829  -1.050  -2.271  1.00  0.00           H  
HETATM   72  H42 UNL     1       5.555   1.315  -0.739  1.00  0.00           H  
HETATM   73  H43 UNL     1       6.123  -0.357  -2.218  1.00  0.00           H  
HETATM   74  H44 UNL     1       7.699   0.449  -2.137  1.00  0.00           H  
HETATM   75  H45 UNL     1       7.326  -1.011  -1.078  1.00  0.00           H  
HETATM   76  H46 UNL     1       7.193   2.407   0.785  1.00  0.00           H  
HETATM   77  H47 UNL     1       7.696   2.408  -0.926  1.00  0.00           H  
HETATM   78  H48 UNL     1       8.452   1.169   0.202  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3   28
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    7   37
CONECT    6   38   39   40
CONECT    7    8   15   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   15   46
CONECT   11   12   12   27
CONECT   12   13   17
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16
CONECT   16   51   52   53
CONECT   17   18   19   25
CONECT   18   54   55   56
CONECT   19   20   57   58
CONECT   20   21   59   60
CONECT   21   22   23   61
CONECT   22   62
CONECT   23   24   25   63
CONECT   24   64   65   66
CONECT   25   26   67
CONECT   26   27   68   69
CONECT   27   70   71
CONECT   28   29   30   72
CONECT   29   73   74   75
CONECT   30   76   77   78
END
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SMILES for HMDB0033194 (Triticusterol)

[H][C@@]1(CC[C@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C
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INCHI for HMDB0033194 (Triticusterol)

InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25-,27+,28-,29+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3beta,4alpha,5alpha,14beta)-4-Methylergosta-8,24(28)-dien-3-olHMDB
(3Β,4α,5α,14β)-4-methylergosta-8,24(28)-dien-3-olHMDB
TriticusterolHMDB
Chemical FormulaC29H48O
Average Molecular Weight412.702
Monoisotopic Molecular Weight412.370516166
IUPAC Name(2S,5S,6S,7S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol
Traditional Name(2S,5S,6S,7S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol
CAS Registry Number224566-30-7
SMILES
[H][C@@]1(CC[C@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C
InChI Identifier
InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25-,27+,28-,29+/m1/s1
InChI KeyQLDNWJOJCDIMKK-WHEMHEAOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassErgostane steroids
Direct ParentErgosterols and derivatives
Alternative Parents
Substituents
  • Ergosterol-skeleton
  • 3-beta-hydroxysteroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point107 - 109 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00069 g/LALOGPS
logP6.64ALOGPS
logP7.37ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)18.96ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity129.15 m³·mol⁻¹ChemAxon
Polarizability52.54 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-248.23330932474
DeepCCS[M+Na]+222.60530932474
AllCCS[M+H]+209.332859911
AllCCS[M+H-H2O]+207.332859911
AllCCS[M+NH4]+211.132859911
AllCCS[M+Na]+211.632859911
AllCCS[M-H]-207.632859911
AllCCS[M+Na-2H]-209.732859911
AllCCS[M+HCOO]-212.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Triticusterol[H][C@@]1(CC[C@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C2637.5Standard polar33892256
Triticusterol[H][C@@]1(CC[C@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C3279.2Standard non polar33892256
Triticusterol[H][C@@]1(CC[C@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C3253.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Triticusterol,1TMS,isomer #1C=C(CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H]1CC3)C(C)C3306.2Semi standard non polar33892256
Triticusterol,1TBDMS,isomer #1C=C(CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1CC3)C(C)C3545.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Triticusterol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triticusterol 10V, Negative-QTOFsplash10-03di-0000900000-363450e12a0ea926276e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triticusterol 20V, Negative-QTOFsplash10-03di-0000900000-363450e12a0ea926276e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triticusterol 40V, Negative-QTOFsplash10-0a4i-0001900000-02f5c43e79de8082e4872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triticusterol 10V, Positive-QTOFsplash10-03xs-0049400000-b3d2f15911af4078abf42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triticusterol 20V, Positive-QTOFsplash10-066r-9278100000-93d1a3b37109728cc23e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triticusterol 40V, Positive-QTOFsplash10-053u-8930000000-e82c5a534a1740fa5cf32021-09-23Wishart 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 IDFDB011206
KNApSAcK IDC00058024
Chemspider ID8915765
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10740433
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.