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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:49:02 UTC

Update Date

2022-03-07 02:55:00 UTC

HMDB ID

HMDB0036654

Secondary Accession Numbers

HMDB36654

Metabolite Identification

Common Name

Rubitic acid

Description

Rubitic acid, also known as rubitate, 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 Rubitic acid.

Structure

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


  Mrv0541 01101308362D          

 35 39  0  0  0  0            999 V2000
   -3.1616    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1616   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7327    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.4852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0182    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0182    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.7523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3037    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4107    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    1.5774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1252    3.2274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4107    2.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8397    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    0.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    4.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038    3.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
 18 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  1  6  0  0  0
 20 33  1  1  0  0  0
  9 34  1  6  0  0  0
 15 35  1  1  0  0  0
M  END

HMDB0036654
     RDKit          3D
Rubitic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    3.1268   -2.5385    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -1.1387    1.0890 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0540   -0.5111   -0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5789   -0.5461   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -1.6444   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.8775   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -0.6521   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -0.6466   -0.6033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9088   -0.7777   -2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -1.8178    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -1.8590   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614   -0.5495   -0.0864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3837   -0.2621   -1.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    0.6170    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286    0.9485    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    1.8369   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    0.5883    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    1.7527   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    1.8572   -0.4407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2276    2.4158    0.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    0.5936   -0.5625 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0820    0.4079   -1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    0.6152    0.3570 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4095    0.2315    1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    1.8999    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    1.9726   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    0.8208   -0.3521 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4569    0.8409   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.1978   -2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    1.9290   -2.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    1.1146    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872    0.0629    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -1.2790    0.7965 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8318   -2.1477    1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -2.9222    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -2.5907    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -3.2294    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.5653    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -1.2227   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -2.4902   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -2.6801    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -2.3457   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -0.6436    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -1.7480   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.0076   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756   -0.8656   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -2.7635   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -1.7412    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328   -2.2523   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711   -2.6847    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314   -0.7438    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3052   -0.0778   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218    1.5584    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    1.3509    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -0.0399    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    2.7447    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303    1.6761   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440    1.9140   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806    0.7013    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    2.6975   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    1.7577   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    2.6192   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    3.3763    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    1.2553   -2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -0.5819   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.3739   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    0.6186    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.6980    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -0.8767    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    2.2252    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    2.7740   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    2.2736   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010    2.8806   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.5191   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    1.2882    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5226    0.1865   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9193   -1.9203    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134   -1.8452    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
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 12 14  1  0
 14 15  1  0
 14 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
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 28 30  1  0
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 33  2  1  0
 27  3  1  0
 23  4  1  0
 21  7  1  0
 17  8  1  0
  1 35  1  0
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 10 48  1  0
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 13 52  1  0
 15 53  1  0
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 15 55  1  0
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 16 57  1  0
 16 58  1  0
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 18 60  1  0
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 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END


  Mrv0541 01101308362D          

 35 39  0  0  0  0            999 V2000
   -3.1616    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1616   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8397    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
 18 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  1  6  0  0  0
 20 33  1  1  0  0  0
  9 34  1  6  0  0  0
 15 35  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0036654

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3C[C@@H](O)[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21?,22+,23-,24+,27-,28-,29+,30+/m1/s1

> <INCHI_KEY>
DZLAZTJTKXGAGR-SACTXEEHSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.69414155617503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.3509943426666675

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489376386535213

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644752639345505

> <JCHEM_PKA_STRONGEST_BASIC>
-0.05751135276146546

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
135.21349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036654
     RDKit          3D
Rubitic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    3.1268   -2.5385    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -1.1387    1.0890 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0540   -0.5111   -0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5789   -0.5461   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -1.6444   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.8775   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -0.6521   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -0.6466   -0.6033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9088   -0.7777   -2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -1.8178    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -1.8590   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614   -0.5495   -0.0864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3837   -0.2621   -1.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    0.6170    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286    0.9485    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    1.8369   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    0.5883    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    1.7527   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    1.8572   -0.4407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2276    2.4158    0.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    0.5936   -0.5625 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0820    0.4079   -1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    0.6152    0.3570 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4095    0.2315    1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    1.8999    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    1.9726   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    0.8208   -0.3521 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4569    0.8409   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.1978   -2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    1.9290   -2.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    1.1146    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872    0.0629    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -1.2790    0.7965 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8318   -2.1477    1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -2.9222    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -2.5907    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -3.2294    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.5653    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -1.2227   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -2.4902   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -2.6801    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -2.3457   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -0.6436    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -1.7480   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.0076   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756   -0.8656   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -2.7635   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -1.7412    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328   -2.2523   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711   -2.6847    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314   -0.7438    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3052   -0.0778   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218    1.5584    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    1.3509    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -0.0399    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    2.7447    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303    1.6761   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440    1.9140   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806    0.7013    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    2.6975   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    1.7577   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    2.6192   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    3.3763    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    1.2553   -2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -0.5819   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.3739   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    0.6186    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.6980    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -0.8767    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    2.2252    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    2.7740   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    2.2736   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010    2.8806   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.5191   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    1.2882    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    2.0783    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226    0.1865   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    0.2076    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2179   -1.7722   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146   -3.2246    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193   -1.9203    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134   -1.8452    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33  2  1  0
 27  3  1  0
 23  4  1  0
 21  7  1  0
 17  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  3 39  1  6
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  6
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

HEADER    PROTEIN                                 10-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JAN-13         0                                  
HETATM    1  C   UNK     0      -5.902   1.404   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.235   0.634   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.235  -0.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.902  -1.676   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.568  -0.906   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.568   0.634   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.234   1.404   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.234  -1.676   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.901  -0.906   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.901   0.634   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.901   3.714   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.234   2.944   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.567   1.404   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.567   2.944   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.767   3.714   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.767   0.634   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.100   1.404   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.100   2.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.100   6.024   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.767   5.254   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.434   3.714   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.434   5.254   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.569  -1.676   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.902  -3.216   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.235  -2.446   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.568   2.174   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.901   2.174   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.567  -0.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.434   2.174   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.768   2.944   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.434   0.634   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.100   7.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.567   6.024   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.567  -1.676   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       0.767   2.174   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   24   25                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   26                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10   34                                                  
CONECT   10    9    7   13   27                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   16   14   28                                             
CONECT   14   11   13   15                                                  
CONECT   15   14   18   20   35                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   29                                             
CONECT   19   20   22   32                                                  
CONECT   20   15   19   33                                                  
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27   10                                                            
CONECT   28   13                                                            
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34    9                                                            
CONECT   35   15                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0036654
HETATM    1  C1  UNL     1       3.127  -2.538   1.298  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.659  -1.139   1.089  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.054  -0.511  -0.175  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.579  -0.546  -0.137  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.961  -1.644  -0.545  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.492  -1.877  -0.585  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.248  -0.652  -0.218  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.697  -0.647  -0.603  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.909  -0.778  -2.068  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.377  -1.818   0.074  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.847  -1.859  -0.260  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.561  -0.549  -0.086  1.00  0.00           C  
HETATM   13  O1  UNL     1      -6.384  -0.262  -1.206  1.00  0.00           O  
HETATM   14  C13 UNL     1      -4.732   0.617   0.278  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.029   0.949   1.758  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.311   1.837  -0.464  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.283   0.588   0.009  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.730   1.753  -0.774  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.259   1.857  -0.441  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.228   2.416   0.860  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.486   0.594  -0.562  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.082   0.408  -1.970  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.740   0.615   0.357  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.410   0.232   1.784  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.475   1.900   0.341  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.738   1.973  -0.423  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.672   0.821  -0.352  1.00  0.00           C  
HETATM   28  C26 UNL     1       4.457   0.841  -1.616  1.00  0.00           C  
HETATM   29  O3  UNL     1       4.469  -0.198  -2.315  1.00  0.00           O  
HETATM   30  O4  UNL     1       5.169   1.929  -2.062  1.00  0.00           O  
HETATM   31  C27 UNL     1       4.712   1.115   0.744  1.00  0.00           C  
HETATM   32  C28 UNL     1       5.787   0.063   0.754  1.00  0.00           C  
HETATM   33  C29 UNL     1       5.138  -1.279   0.796  1.00  0.00           C  
HETATM   34  C30 UNL     1       5.832  -2.148   1.822  1.00  0.00           C  
HETATM   35  H1  UNL     1       3.615  -2.922   2.218  1.00  0.00           H  
HETATM   36  H2  UNL     1       2.051  -2.591   1.453  1.00  0.00           H  
HETATM   37  H3  UNL     1       3.480  -3.229   0.478  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.436  -0.565   1.987  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.369  -1.223  -0.997  1.00  0.00           H  
HETATM   40  H6  UNL     1       1.581  -2.490  -0.898  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.699  -2.680   0.187  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.735  -2.346  -1.541  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.285  -0.644   0.920  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.466  -1.748  -2.395  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.499  -0.008  -2.713  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.976  -0.866  -2.350  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.935  -2.764  -0.266  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.312  -1.741   1.193  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.033  -2.252  -1.303  1.00  0.00           H  
HETATM   50  H16 UNL     1      -5.271  -2.685   0.389  1.00  0.00           H  
HETATM   51  H17 UNL     1      -6.331  -0.744   0.725  1.00  0.00           H  
HETATM   52  H18 UNL     1      -7.305  -0.078  -0.985  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.922   1.558   1.864  1.00  0.00           H  
HETATM   54  H20 UNL     1      -4.110   1.351   2.185  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.211  -0.040   2.272  1.00  0.00           H  
HETATM   56  H22 UNL     1      -5.162   2.745   0.158  1.00  0.00           H  
HETATM   57  H23 UNL     1      -6.430   1.676  -0.430  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.944   1.914  -1.485  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.781   0.701   1.023  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.206   2.698  -0.374  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.947   1.758  -1.836  1.00  0.00           H  
HETATM   62  H28 UNL     1      -0.841   2.619  -1.150  1.00  0.00           H  
HETATM   63  H29 UNL     1      -1.457   3.376   0.771  1.00  0.00           H  
HETATM   64  H30 UNL     1      -0.211   1.255  -2.629  1.00  0.00           H  
HETATM   65  H31 UNL     1      -0.214  -0.582  -2.416  1.00  0.00           H  
HETATM   66  H32 UNL     1       1.191   0.374  -1.993  1.00  0.00           H  
HETATM   67  H33 UNL     1       1.284   0.619   2.391  1.00  0.00           H  
HETATM   68  H34 UNL     1      -0.469   0.698   2.211  1.00  0.00           H  
HETATM   69  H35 UNL     1       0.451  -0.877   1.955  1.00  0.00           H  
HETATM   70  H36 UNL     1       1.707   2.225   1.401  1.00  0.00           H  
HETATM   71  H37 UNL     1       0.864   2.774  -0.047  1.00  0.00           H  
HETATM   72  H38 UNL     1       2.546   2.274  -1.498  1.00  0.00           H  
HETATM   73  H39 UNL     1       3.301   2.881  -0.043  1.00  0.00           H  
HETATM   74  H40 UNL     1       5.734   2.519  -1.496  1.00  0.00           H  
HETATM   75  H41 UNL     1       4.234   1.288   1.707  1.00  0.00           H  
HETATM   76  H42 UNL     1       5.185   2.078   0.427  1.00  0.00           H  
HETATM   77  H43 UNL     1       6.523   0.186  -0.041  1.00  0.00           H  
HETATM   78  H44 UNL     1       6.349   0.208   1.721  1.00  0.00           H  
HETATM   79  H45 UNL     1       5.218  -1.772  -0.200  1.00  0.00           H  
HETATM   80  H46 UNL     1       5.715  -3.225   1.631  1.00  0.00           H  
HETATM   81  H47 UNL     1       6.919  -1.920   1.746  1.00  0.00           H  
HETATM   82  H48 UNL     1       5.513  -1.845   2.834  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   33   38
CONECT    3    4   27   39
CONECT    4    5    5   23
CONECT    5    6   40
CONECT    6    7   41   42
CONECT    7    8   21   43
CONECT    8    9   10   17
CONECT    9   44   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   51
CONECT   13   52
CONECT   14   15   16   17
CONECT   15   53   54   55
CONECT   16   56   57   58
CONECT   17   18   59
CONECT   18   19   60   61
CONECT   19   20   21   62
CONECT   20   63
CONECT   21   22   23
CONECT   22   64   65   66
CONECT   23   24   25
CONECT   24   67   68   69
CONECT   25   26   70   71
CONECT   26   27   72   73
CONECT   27   28   31
CONECT   28   29   29   30
CONECT   30   74
CONECT   31   32   75   76
CONECT   32   33   77   78
CONECT   33   34   79
CONECT   34   80   81   82
END

HMDB0036654
     RDKit          3D
Rubitic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    3.1268   -2.5385    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -1.1387    1.0890 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0540   -0.5111   -0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5789   -0.5461   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -1.6444   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.8775   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -0.6521   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -0.6466   -0.6033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9088   -0.7777   -2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -1.8178    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -1.8590   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614   -0.5495   -0.0864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3837   -0.2621   -1.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    0.6170    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286    0.9485    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    1.8369   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    0.5883    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    1.7527   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    1.8572   -0.4407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2276    2.4158    0.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    0.5936   -0.5625 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0820    0.4079   -1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    0.6152    0.3570 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4095    0.2315    1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    1.8999    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    1.9726   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    0.8208   -0.3521 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4569    0.8409   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.1978   -2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    1.9290   -2.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    1.1146    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872    0.0629    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -1.2790    0.7965 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8318   -2.1477    1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -2.9222    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -2.5907    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -3.2294    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.5653    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -1.2227   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -2.4902   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -2.6801    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -2.3457   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -0.6436    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -1.7480   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.0076   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756   -0.8656   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -2.7635   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -1.7412    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328   -2.2523   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711   -2.6847    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314   -0.7438    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3052   -0.0778   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218    1.5584    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    1.3509    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -0.0399    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621    2.7447    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303    1.6761   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440    1.9140   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806    0.7013    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    2.6975   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    1.7577   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    2.6192   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    3.3763    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    1.2553   -2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -0.5819   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.3739   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    0.6186    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.6980    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -0.8767    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    2.2252    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    2.7740   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    2.2736   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010    2.8806   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.5191   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    1.2882    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    2.0783    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226    0.1865   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    0.2076    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2179   -1.7722   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146   -3.2246    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193   -1.9203    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134   -1.8452    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33  2  1  0
 27  3  1  0
 23  4  1  0
 21  7  1  0
 17  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  3 39  1  6
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  6
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Rubitate	Generator
(1S,2R,4AS,6ar,6BR,7R,10S,12as,14BS)-7,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.6997

Monoisotopic Molecular Weight

472.355260024

IUPAC Name

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

Traditional Name

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

CAS Registry Number

28348-90-5

SMILES

[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3C[C@@H](O)[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21?,22+,23-,24+,27-,28-,29+,30+/m1/s1

InChI Key

DZLAZTJTKXGAGR-SACTXEEHSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036654)

Source

Endogenous

Endogenous (HMDB: HMDB0036654)

Plant

Plant (HMDB: HMDB0036654)

Animal

Animal (HMDB: HMDB0036654)

Exogenous

Food

Food (HMDB: HMDB0036654)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036654)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036654)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036654)

Lipid metabolism pathway (HMDB: HMDB0036654)

Cellular process

Cell signaling (HMDB: HMDB0036654)

Biochemical process

Lipid transport (HMDB: HMDB0036654)

Role

Biological role

Energy source (HMDB: HMDB0036654)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036654)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	252 - 254 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0042 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0038 g/L	ALOGPS
logP	5.23	ALOGPS
logP	5.35	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-0.058	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	135.21 m³·mol⁻¹	ChemAxon
Polarizability	55.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	251.441	30932474
DeepCCS	[M+Na]+	225.671	30932474
AllCCS	[M+H]+	215.5	32859911
AllCCS	[M+H-H2O]+	213.9	32859911
AllCCS	[M+NH4]+	217.0	32859911
AllCCS	[M+Na]+	217.4	32859911
AllCCS	[M-H]-	211.6	32859911
AllCCS	[M+Na-2H]-	213.8	32859911
AllCCS	[M+HCOO]-	216.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.08 minutes	32390414
Predicted by Siyang on May 30, 2022	19.3618 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.72 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	52.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3320.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	316.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	248.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	508.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	881.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	909.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1459.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	662.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1949.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	567.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	562.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	170.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	419.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rubitic acid	[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3C[C@@H](O)[C@@]12C)C(O)=O	3349.1	Standard polar	33892256
Rubitic acid	[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3C[C@@H](O)[C@@]12C)C(O)=O	3770.4	Standard non polar	33892256
Rubitic acid	[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3C[C@@H](O)[C@@]12C)C(O)=O	3976.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rubitic acid,1TMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C5C[C@@H](O)[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	3894.4	Semi standard non polar	33892256
Rubitic acid,1TMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C[C@@H](O[Si](C)(C)C)[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	3839.8	Semi standard non polar	33892256
Rubitic acid,1TMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C[C@@H](O)[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	3810.3	Semi standard non polar	33892256
Rubitic acid,2TMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C5C[C@@H](O[Si](C)(C)C)[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	3787.6	Semi standard non polar	33892256
Rubitic acid,2TMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C5C[C@@H](O)[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	3764.0	Semi standard non polar	33892256
Rubitic acid,2TMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C[C@@H](O[Si](C)(C)C)[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	3695.7	Semi standard non polar	33892256
Rubitic acid,3TMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C5C[C@@H](O[Si](C)(C)C)[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C)CC[C@H]1C	3695.1	Semi standard non polar	33892256
Rubitic acid,1TBDMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C5C[C@@H](O)[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4115.1	Semi standard non polar	33892256
Rubitic acid,1TBDMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4053.3	Semi standard non polar	33892256
Rubitic acid,1TBDMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C[C@@H](O)[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C	4062.7	Semi standard non polar	33892256
Rubitic acid,2TBDMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C5C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C	4202.2	Semi standard non polar	33892256
Rubitic acid,2TBDMS,isomer #2	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C5C[C@@H](O)[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C	4217.5	Semi standard non polar	33892256
Rubitic acid,2TBDMS,isomer #3	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C	4136.3	Semi standard non polar	33892256
Rubitic acid,3TBDMS,isomer #1	C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C5C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@H]1C	4292.0	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 - Rubitic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0152900000-7641f8288f117834a53f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubitic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1001029000-4ae9d61d66f1ce93ddf1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rubitic acid 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 - Rubitic acid 10V, Positive-QTOF	splash10-0a4i-0000900000-6fb17d368c40fa19f35e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubitic acid 20V, Positive-QTOF	splash10-0a4r-0010900000-815c2986ade731e0138b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubitic acid 40V, Positive-QTOF	splash10-0a6r-5242900000-f12542d9f88448264ab4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubitic acid 10V, Negative-QTOF	splash10-00di-0000900000-ccb2d02bf77aca235d7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubitic acid 20V, Negative-QTOF	splash10-0pk9-0000900000-aade18d7adc5244c5528	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubitic acid 40V, Negative-QTOF	splash10-08fr-0000900000-b3673623ca3f29f2a7d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubitic acid 10V, Positive-QTOF	splash10-00di-0000900000-caef5984979767af88b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubitic acid 20V, Positive-QTOF	splash10-00dr-1321900000-b0ef9afc5cdb8a8168b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubitic acid 40V, Positive-QTOF	splash10-05g0-3930000000-b8f0d6139af833ae3475	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubitic acid 10V, Negative-QTOF	splash10-00di-0000900000-ce83f241675374237da4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubitic acid 20V, Negative-QTOF	splash10-00di-0000900000-ce83f241675374237da4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rubitic acid 40V, Negative-QTOF	splash10-00di-0000900000-2d085e80441dc6bf902a	2021-09-24	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

FDB015580

KNApSAcK ID

C00057324

Chemspider ID

35014180

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752023

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856231

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 Rubitic acid (HMDB0036654)

MOL for HMDB0036654 (Rubitic acid)

3D MOL for HMDB0036654 (Rubitic acid)

3D SDF for HMDB0036654 (Rubitic acid)

3D-SDF for HMDB0036654 (Rubitic acid)

PDB for HMDB0036654 (Rubitic acid)

3D PDB for HMDB0036654 (Rubitic acid)

SMILES for HMDB0036654 (Rubitic acid)

INCHI for HMDB0036654 (Rubitic acid)

Structure for HMDB0036654 (Rubitic acid)

3D Structure for HMDB0036654 (Rubitic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra