Hmdb loader

Showing metabocard for Camellioside C (HMDB0039006)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:21:19 UTC
Update Date2022-03-07 02:56:01 UTC
HMDB IDHMDB0039006
Secondary Accession Numbers
  • HMDB39006
Metabolite Identification
Common NameCamellioside C
DescriptionCamellioside C 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 Camellioside C.
Structure
Data?1563863295
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039006 (Camellioside C)


  Mrv0541 02241208092D          

 76 84  0  0  0  0            999 V2000
    0.2909    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    3.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    3.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855    3.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855    4.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    4.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    4.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0527   -5.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 69 73  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039006 (Camellioside C)

HMDB0039006
     RDKit          3D
Camellioside C
158166  0  0  0  0  0  0  0  0999 V2000
  -11.1533    1.6466    1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0261    2.0783    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0245    1.1966   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3465    3.4960    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2643    4.0808   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0205    3.2497   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6889    2.5543    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7037    2.0645    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2849    2.2378    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788    1.8058    1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737    1.4563    2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    1.2266    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    0.1675    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -0.9723    2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    0.7895    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.0897    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -0.1733    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -1.0029    1.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -1.0459    1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -0.3299    2.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -0.9861    3.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568   -0.0333    4.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    1.1373    4.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -0.4579    5.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192   -1.5077    3.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -2.6366    3.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5664   -0.4098   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    0.9557   -1.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    1.7147   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150    2.3878   -2.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    3.2929   -3.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    3.9060   -4.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    2.9761   -5.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346    4.4198   -2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168    5.6268   -2.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    4.1375   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    4.9698    0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    2.7223   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    2.4805    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -2.3037    1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8286   -4.5431    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3640   -5.5417   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510   -6.0876   -1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -7.2392   -1.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -6.5817   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -6.8133   -1.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -6.1149    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -5.5218   -0.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -5.2810    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -6.1532    2.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -0.9177    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -2.4122    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -0.8684   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   -0.3930    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.5171   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092    0.9392   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259    1.0729   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -0.0155   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368    2.3788   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    3.5896    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7991    2.5595   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1440    3.1870   -1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5658    3.7011   -2.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1085    1.7484    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039006 (Camellioside C)


  Mrv0541 02241208092D          

 76 84  0  0  0  0            999 V2000
    0.2909    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    3.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    3.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9855    4.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    4.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    4.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855    1.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1444    2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    0.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4205    0.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3033   -1.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -1.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -2.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2707   -2.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8007   -0.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9202   -4.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -3.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
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 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  2  0  0  0  0
 40 53  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
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 53 58  1  0  0  0  0
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 55 56  1  0  0  0  0
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 57 60  1  0  0  0  0
 58 59  1  0  0  0  0
 59 64  1  0  0  0  0
 62 63  1  0  0  0  0
 64 65  1  0  0  0  0
 64 69  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 70  1  0  0  0  0
 67 68  1  0  0  0  0
 67 72  1  0  0  0  0
 68 69  1  0  0  0  0
 68 74  1  0  0  0  0
 69 73  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039006

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2=C(C1)C1=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC3(C)C1(C)CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C53H82O23/c1-49(2)13-10-21-22(16-49)23-8-9-29-51(5)14-12-30(50(3,4)28(51)11-15-52(29,6)53(23,7)17-24(21)57)72-48-43(76-46-38(65)35(62)32(59)26(19-55)70-46)40(39(66)41(74-48)44(67)68)73-47-42(36(63)33(60)27(20-56)71-47)75-45-37(64)34(61)31(58)25(18-54)69-45/h8,25-43,45-48,54-56,58-66H,9-20H2,1-7H3,(H,67,68)

> <INCHI_KEY>
SKIHUNYUOHGHDD-UHFFFAOYSA-N

> <FORMULA>
C53H82O23

> <MOLECULAR_WEIGHT>
1087.2044

> <EXACT_MASS>
1086.52468893

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
114.44146783134728

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,14,14a,14b-octadecahydropicen-3-yl)oxy]-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
-0.7764949976666679

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.909172537043073

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2815548400838703

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622842890742

> <JCHEM_POLAR_SURFACE_AREA>
370.97

> <JCHEM_REFRACTIVITY>
258.2294000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4a,5,6,7,9,10,12,14,14a-dodecahydropicen-3-yl)oxy]-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039006 (Camellioside C)

HMDB0039006
     RDKit          3D
Camellioside C
158166  0  0  0  0  0  0  0  0999 V2000
  -11.1533    1.6466    1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0261    2.0783    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0245    1.1966   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3465    3.4960    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2643    4.0808   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0205    3.2497   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6889    2.5543    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7037    2.0645    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2849    2.2378    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788    1.8058    1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737    1.4563    2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    1.2266    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    0.1675    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -0.9723    2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    0.7895    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.0897    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -0.1733    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -1.0029    1.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -1.0459    1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -0.3299    2.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -0.9861    3.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568   -0.0333    4.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    1.1373    4.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -0.4579    5.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192   -1.5077    3.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -2.6366    3.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -1.8742    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -0.7180    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256   -0.7613   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151   -0.0523   -0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792   -0.3317   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753    0.6931   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4392    0.5711   -2.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931   -0.5844   -2.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900    0.5356   -3.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805   -1.1294   -2.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984   -2.4729   -2.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -0.4098   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    0.9557   -1.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    1.7147   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150    2.3878   -2.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    3.2929   -3.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    3.9060   -4.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    2.9761   -5.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346    4.4198   -2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168    5.6268   -2.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    4.1375   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    4.9698    0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    2.7223   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    2.4805    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -2.3037    1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -3.2099    0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -4.5431    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -5.1819    0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640   -5.5417   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510   -6.0876   -1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -7.2392   -1.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -6.5817   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -6.8133   -1.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -6.1149    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -5.5218   -0.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -5.2810    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -6.1532    2.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -0.9177    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -2.4122    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -0.8684   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   -0.3930    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.5171   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092    0.9392   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259    1.0729   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -0.0155   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368    2.3788   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    3.5896    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7991    2.5595   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1440    3.1870   -1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5658    3.7011   -2.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1299    2.2895    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9895    0.5735    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1085    1.7484    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6600    0.2780   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0062    0.8556   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4661    1.7032   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5403    4.0851    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2705    3.4439   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6133    4.2815   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9918    5.0788   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4386    1.0077    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7755    2.6992    2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6059    1.6975    2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    2.2676    2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136    0.5441    2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120    2.1813    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   -1.8485    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892   -0.7600    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275   -1.2673    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    0.2046    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    1.7873    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    1.3907    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    1.9280    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    0.1829    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -0.4095    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -1.8105    4.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    0.0441    5.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   -0.7496    3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   -2.6790    3.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905   -2.6604    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -1.8364   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761   -1.3013   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0199    0.6731   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0855    1.7540   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096    0.9144   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935   -1.3488   -3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510    1.2026   -3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -1.0561   -3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -2.9076   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -0.8448   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    1.0900   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074    2.8431   -3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707    4.6316   -4.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196    4.5193   -4.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    2.9245   -5.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    4.5844   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    6.3210   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    4.3793   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    4.9567    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    2.6050    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    2.6943    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -2.9158    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -4.4525    2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698   -4.6367   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -6.3844   -2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307   -5.3092   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967   -7.0914   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -7.5490   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -7.1712   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -7.0502    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -5.3551   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -4.6489    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -6.1984    2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -2.9238    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -2.8590   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -2.5463    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -1.5890   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    0.1449   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -1.2716   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -1.2888   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    1.3644   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -0.0861   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    1.9088   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750    0.2254   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230   -0.2911    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0083   -0.9317   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886    0.2528   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    3.8191    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767    4.4655   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    3.6141   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447    3.2836   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    1.6329   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
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 22 23  2  0
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 27 51  1  0
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 53 54  1  0
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 58 59  1  0
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 68 69  1  0
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 70 72  1  0
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  8  2  1  0
 72  9  1  0
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 70 12  1  0
 67 13  1  0
 51 19  1  0
 62 53  1  0
 38 29  1  0
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 71151  1  0
 71152  1  0
 71153  1  0
 73154  1  0
 73155  1  0
 73156  1  0
 74157  1  0
 74158  1  0
M  END
Download

PDB for HMDB0039006 (Camellioside C)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.543   3.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.543   2.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.876   1.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.206   2.130   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.206   3.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.876   4.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.539   1.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.870   2.130   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.870   3.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.539   4.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.197   4.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.197   5.972   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.870   6.738   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.539   5.972   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.525   3.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.850   4.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.850   5.972   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.525   6.738   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.173   6.738   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.173   8.263   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.850   9.023   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.525   8.263   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.761  10.112   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.939  10.112   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.173   3.671   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.197   2.898   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.870   5.212   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.206   5.212   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.792   1.360   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.787   0.271   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.965   0.271   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.881   0.271   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.652   1.606   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.195   1.606   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.968   0.271   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.195  -1.067   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.652  -1.067   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.968   2.942   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.509   0.271   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.968  -2.402   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.254  -2.557   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.918  -3.327   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.316  -4.817   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.227  -5.908   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.262  -5.510   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.660  -4.020   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.566  -2.931   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.147  -3.620   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.806  -5.215   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.628  -7.395   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.351  -6.599   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.239  -4.709   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.884  -2.451   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.095  -0.928   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -8.528  -0.351   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.745  -1.303   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.529  -2.834   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.099  -3.409   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -7.883  -4.932   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -10.744  -3.784   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -11.173  -0.731   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -8.743   1.175   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -10.174   1.750   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -6.650  -5.864   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -7.577  -7.092   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -6.974  -8.510   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -5.451  -8.692   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -4.524  -7.464   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -5.122  -6.052   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -7.904  -9.740   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -9.432  -9.555   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -4.845 -10.112   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -4.195  -4.819   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -2.996  -7.654   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -6.509   2.942   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -4.198   4.277   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    4   30   31                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   26                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   19                                                  
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   18   21                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   16                                                            
CONECT   26   11                                                            
CONECT   27    9                                                            
CONECT   28    5                                                            
CONECT   29    2   32                                                       
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32   29   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   40                                                  
CONECT   37   32   36   41                                                  
CONECT   38   34   75   76                                                  
CONECT   39   35                                                            
CONECT   40   36   53                                                       
CONECT   41   37   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   49                                                  
CONECT   44   43   45   50                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   48                                                  
CONECT   47   42   46                                                       
CONECT   48   46   52                                                       
CONECT   49   43                                                            
CONECT   50   44                                                            
CONECT   51   45                                                            
CONECT   52   48                                                            
CONECT   53   40   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   62                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   60                                                  
CONECT   58   53   57   59                                                  
CONECT   59   58   64                                                       
CONECT   60   57                                                            
CONECT   61   56                                                            
CONECT   62   55   63                                                       
CONECT   63   62                                                            
CONECT   64   59   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   70                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69   74                                                  
CONECT   69   64   68   73                                                  
CONECT   70   66   71                                                       
CONECT   71   70                                                            
CONECT   72   67                                                            
CONECT   73   69                                                            
CONECT   74   68                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  168    0
END
Download

3D PDB for HMDB0039006 (Camellioside C)

COMPND    HMDB0039006
HETATM    1  C1  UNL     1     -11.153   1.647   1.706  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.026   2.078   0.798  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.025   1.197  -0.413  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.346   3.496   0.348  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.264   4.081  -0.524  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.021   3.250  -0.516  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.689   2.554   0.545  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.704   2.065   1.547  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.285   2.238   0.761  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.879   1.806   1.929  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.474   1.456   2.243  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.611   1.227   1.057  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.554   0.168   1.275  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.119  -0.972   2.134  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.492   0.789   2.157  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.209   1.090   1.463  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.358  -0.173   0.842  1.00  0.00           C  
HETATM   18  O1  UNL     1       0.888  -1.003   1.848  1.00  0.00           O  
HETATM   19  C18 UNL     1       2.250  -1.046   1.856  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.691  -0.330   2.996  1.00  0.00           O  
HETATM   21  C19 UNL     1       3.568  -0.986   3.796  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.057  -0.033   4.843  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.623   1.137   4.827  1.00  0.00           O  
HETATM   24  O4  UNL     1       4.976  -0.458   5.810  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.819  -1.508   3.112  1.00  0.00           C  
HETATM   26  O5  UNL     1       5.222  -2.637   3.783  1.00  0.00           O  
HETATM   27  C22 UNL     1       4.479  -1.874   1.648  1.00  0.00           C  
HETATM   28  O6  UNL     1       4.532  -0.718   0.923  1.00  0.00           O  
HETATM   29  C23 UNL     1       5.326  -0.761  -0.177  1.00  0.00           C  
HETATM   30  O7  UNL     1       6.515  -0.052  -0.094  1.00  0.00           O  
HETATM   31  C24 UNL     1       7.379  -0.332  -1.142  1.00  0.00           C  
HETATM   32  C25 UNL     1       8.475   0.693  -1.096  1.00  0.00           C  
HETATM   33  O8  UNL     1       9.439   0.571  -2.066  1.00  0.00           O  
HETATM   34  C26 UNL     1       6.793  -0.584  -2.461  1.00  0.00           C  
HETATM   35  O9  UNL     1       6.790   0.536  -3.320  1.00  0.00           O  
HETATM   36  C27 UNL     1       5.380  -1.129  -2.501  1.00  0.00           C  
HETATM   37  O10 UNL     1       5.398  -2.473  -2.132  1.00  0.00           O  
HETATM   38  C28 UNL     1       4.566  -0.410  -1.432  1.00  0.00           C  
HETATM   39  O11 UNL     1       4.660   0.956  -1.567  1.00  0.00           O  
HETATM   40  C29 UNL     1       3.548   1.715  -1.561  1.00  0.00           C  
HETATM   41  O12 UNL     1       3.315   2.388  -2.773  1.00  0.00           O  
HETATM   42  C30 UNL     1       4.290   3.293  -3.088  1.00  0.00           C  
HETATM   43  C31 UNL     1       3.936   3.906  -4.441  1.00  0.00           C  
HETATM   44  O13 UNL     1       3.857   2.976  -5.447  1.00  0.00           O  
HETATM   45  C32 UNL     1       4.335   4.420  -2.103  1.00  0.00           C  
HETATM   46  O14 UNL     1       3.917   5.627  -2.667  1.00  0.00           O  
HETATM   47  C33 UNL     1       3.446   4.138  -0.943  1.00  0.00           C  
HETATM   48  O15 UNL     1       3.869   4.970   0.128  1.00  0.00           O  
HETATM   49  C34 UNL     1       3.663   2.722  -0.433  1.00  0.00           C  
HETATM   50  O16 UNL     1       2.654   2.480   0.493  1.00  0.00           O  
HETATM   51  C35 UNL     1       2.976  -2.304   1.783  1.00  0.00           C  
HETATM   52  O17 UNL     1       2.746  -3.210   0.795  1.00  0.00           O  
HETATM   53  C36 UNL     1       2.829  -4.543   1.202  1.00  0.00           C  
HETATM   54  O18 UNL     1       3.812  -5.182   0.495  1.00  0.00           O  
HETATM   55  C37 UNL     1       3.364  -5.542  -0.753  1.00  0.00           C  
HETATM   56  C38 UNL     1       4.451  -6.088  -1.646  1.00  0.00           C  
HETATM   57  O19 UNL     1       5.051  -7.239  -1.114  1.00  0.00           O  
HETATM   58  C39 UNL     1       2.265  -6.582  -0.687  1.00  0.00           C  
HETATM   59  O20 UNL     1       1.746  -6.813  -1.961  1.00  0.00           O  
HETATM   60  C40 UNL     1       1.121  -6.115   0.175  1.00  0.00           C  
HETATM   61  O21 UNL     1       0.136  -5.522  -0.619  1.00  0.00           O  
HETATM   62  C41 UNL     1       1.541  -5.281   1.331  1.00  0.00           C  
HETATM   63  O22 UNL     1       1.643  -6.153   2.470  1.00  0.00           O  
HETATM   64  C42 UNL     1      -0.629  -0.918   0.030  1.00  0.00           C  
HETATM   65  C43 UNL     1      -0.581  -2.412   0.376  1.00  0.00           C  
HETATM   66  C44 UNL     1      -0.091  -0.868  -1.413  1.00  0.00           C  
HETATM   67  C45 UNL     1      -2.025  -0.393   0.001  1.00  0.00           C  
HETATM   68  C46 UNL     1      -2.190   0.517  -1.196  1.00  0.00           C  
HETATM   69  C47 UNL     1      -3.609   0.939  -1.430  1.00  0.00           C  
HETATM   70  C48 UNL     1      -4.426   1.073  -0.165  1.00  0.00           C  
HETATM   71  C49 UNL     1      -5.441  -0.015  -0.188  1.00  0.00           C  
HETATM   72  C50 UNL     1      -5.237   2.379  -0.312  1.00  0.00           C  
HETATM   73  C51 UNL     1      -4.422   3.590   0.038  1.00  0.00           C  
HETATM   74  C52 UNL     1      -5.799   2.560  -1.674  1.00  0.00           C  
HETATM   75  C53 UNL     1      -7.144   3.187  -1.686  1.00  0.00           C  
HETATM   76  O23 UNL     1      -7.566   3.701  -2.768  1.00  0.00           O  
HETATM   77  H1  UNL     1     -11.130   2.289   2.623  1.00  0.00           H  
HETATM   78  H2  UNL     1     -10.989   0.573   1.952  1.00  0.00           H  
HETATM   79  H3  UNL     1     -12.109   1.748   1.149  1.00  0.00           H  
HETATM   80  H4  UNL     1     -10.660   0.278  -0.261  1.00  0.00           H  
HETATM   81  H5  UNL     1      -9.006   0.856  -0.718  1.00  0.00           H  
HETATM   82  H6  UNL     1     -10.466   1.703  -1.304  1.00  0.00           H  
HETATM   83  H7  UNL     1     -10.540   4.085   1.264  1.00  0.00           H  
HETATM   84  H8  UNL     1     -11.271   3.444  -0.254  1.00  0.00           H  
HETATM   85  H9  UNL     1      -9.613   4.282  -1.558  1.00  0.00           H  
HETATM   86  H10 UNL     1      -8.992   5.079  -0.084  1.00  0.00           H  
HETATM   87  H11 UNL     1      -8.439   1.008   1.730  1.00  0.00           H  
HETATM   88  H12 UNL     1      -8.775   2.699   2.425  1.00  0.00           H  
HETATM   89  H13 UNL     1      -6.606   1.698   2.717  1.00  0.00           H  
HETATM   90  H14 UNL     1      -4.111   2.268   2.927  1.00  0.00           H  
HETATM   91  H15 UNL     1      -4.514   0.544   2.889  1.00  0.00           H  
HETATM   92  H16 UNL     1      -3.012   2.181   0.922  1.00  0.00           H  
HETATM   93  H17 UNL     1      -2.473  -1.849   1.937  1.00  0.00           H  
HETATM   94  H18 UNL     1      -2.989  -0.760   3.219  1.00  0.00           H  
HETATM   95  H19 UNL     1      -4.127  -1.267   1.865  1.00  0.00           H  
HETATM   96  H20 UNL     1      -1.293   0.205   3.088  1.00  0.00           H  
HETATM   97  H21 UNL     1      -1.836   1.787   2.573  1.00  0.00           H  
HETATM   98  H22 UNL     1       0.522   1.391   2.247  1.00  0.00           H  
HETATM   99  H23 UNL     1      -0.275   1.928   0.773  1.00  0.00           H  
HETATM  100  H24 UNL     1       1.244   0.183   0.277  1.00  0.00           H  
HETATM  101  H25 UNL     1       2.589  -0.410   0.964  1.00  0.00           H  
HETATM  102  H26 UNL     1       3.087  -1.810   4.404  1.00  0.00           H  
HETATM  103  H27 UNL     1       5.844   0.044   5.886  1.00  0.00           H  
HETATM  104  H28 UNL     1       5.599  -0.750   3.152  1.00  0.00           H  
HETATM  105  H29 UNL     1       6.193  -2.679   3.950  1.00  0.00           H  
HETATM  106  H30 UNL     1       5.091  -2.660   1.246  1.00  0.00           H  
HETATM  107  H31 UNL     1       5.667  -1.836  -0.274  1.00  0.00           H  
HETATM  108  H32 UNL     1       7.876  -1.301  -0.811  1.00  0.00           H  
HETATM  109  H33 UNL     1       9.020   0.673  -0.105  1.00  0.00           H  
HETATM  110  H34 UNL     1       8.085   1.754  -1.146  1.00  0.00           H  
HETATM  111  H35 UNL     1      10.310   0.914  -1.728  1.00  0.00           H  
HETATM  112  H36 UNL     1       7.394  -1.349  -3.044  1.00  0.00           H  
HETATM  113  H37 UNL     1       7.451   1.203  -3.098  1.00  0.00           H  
HETATM  114  H38 UNL     1       4.959  -1.056  -3.500  1.00  0.00           H  
HETATM  115  H39 UNL     1       4.523  -2.908  -2.319  1.00  0.00           H  
HETATM  116  H40 UNL     1       3.583  -0.845  -1.359  1.00  0.00           H  
HETATM  117  H41 UNL     1       2.648   1.090  -1.403  1.00  0.00           H  
HETATM  118  H42 UNL     1       5.307   2.843  -3.159  1.00  0.00           H  
HETATM  119  H43 UNL     1       4.771   4.632  -4.668  1.00  0.00           H  
HETATM  120  H44 UNL     1       3.020   4.519  -4.326  1.00  0.00           H  
HETATM  121  H45 UNL     1       4.704   2.925  -5.928  1.00  0.00           H  
HETATM  122  H46 UNL     1       5.383   4.584  -1.748  1.00  0.00           H  
HETATM  123  H47 UNL     1       4.088   6.321  -1.979  1.00  0.00           H  
HETATM  124  H48 UNL     1       2.385   4.379  -1.090  1.00  0.00           H  
HETATM  125  H49 UNL     1       4.856   4.957   0.227  1.00  0.00           H  
HETATM  126  H50 UNL     1       4.643   2.605   0.040  1.00  0.00           H  
HETATM  127  H51 UNL     1       2.940   2.694   1.431  1.00  0.00           H  
HETATM  128  H52 UNL     1       2.962  -2.916   2.749  1.00  0.00           H  
HETATM  129  H53 UNL     1       3.203  -4.452   2.284  1.00  0.00           H  
HETATM  130  H54 UNL     1       2.970  -4.637  -1.258  1.00  0.00           H  
HETATM  131  H55 UNL     1       4.023  -6.384  -2.628  1.00  0.00           H  
HETATM  132  H56 UNL     1       5.231  -5.309  -1.883  1.00  0.00           H  
HETATM  133  H57 UNL     1       5.397  -7.091  -0.194  1.00  0.00           H  
HETATM  134  H58 UNL     1       2.677  -7.549  -0.329  1.00  0.00           H  
HETATM  135  H59 UNL     1       0.815  -7.171  -1.913  1.00  0.00           H  
HETATM  136  H60 UNL     1       0.621  -7.050   0.570  1.00  0.00           H  
HETATM  137  H61 UNL     1      -0.702  -5.355  -0.157  1.00  0.00           H  
HETATM  138  H62 UNL     1       0.678  -4.649   1.606  1.00  0.00           H  
HETATM  139  H63 UNL     1       2.608  -6.198   2.751  1.00  0.00           H  
HETATM  140  H64 UNL     1      -1.486  -2.924   0.059  1.00  0.00           H  
HETATM  141  H65 UNL     1       0.257  -2.859  -0.199  1.00  0.00           H  
HETATM  142  H66 UNL     1      -0.292  -2.546   1.440  1.00  0.00           H  
HETATM  143  H67 UNL     1      -0.570  -1.589  -2.072  1.00  0.00           H  
HETATM  144  H68 UNL     1       0.055   0.145  -1.781  1.00  0.00           H  
HETATM  145  H69 UNL     1       0.965  -1.272  -1.287  1.00  0.00           H  
HETATM  146  H70 UNL     1      -2.675  -1.289  -0.255  1.00  0.00           H  
HETATM  147  H71 UNL     1      -1.478   1.364  -1.204  1.00  0.00           H  
HETATM  148  H72 UNL     1      -1.901  -0.086  -2.109  1.00  0.00           H  
HETATM  149  H73 UNL     1      -3.567   1.909  -1.992  1.00  0.00           H  
HETATM  150  H74 UNL     1      -4.075   0.225  -2.141  1.00  0.00           H  
HETATM  151  H75 UNL     1      -5.923  -0.291   0.735  1.00  0.00           H  
HETATM  152  H76 UNL     1      -5.008  -0.932  -0.667  1.00  0.00           H  
HETATM  153  H77 UNL     1      -6.289   0.253  -0.895  1.00  0.00           H  
HETATM  154  H78 UNL     1      -4.385   3.819   1.121  1.00  0.00           H  
HETATM  155  H79 UNL     1      -4.977   4.466  -0.416  1.00  0.00           H  
HETATM  156  H80 UNL     1      -3.438   3.614  -0.459  1.00  0.00           H  
HETATM  157  H81 UNL     1      -5.145   3.284  -2.247  1.00  0.00           H  
HETATM  158  H82 UNL     1      -5.797   1.633  -2.299  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3    4    8
CONECT    3   80   81   82
CONECT    4    5   83   84
CONECT    5    6   85   86
CONECT    6    7    7   75
CONECT    7    8    9
CONECT    8   87   88
CONECT    9   10   10   72
CONECT   10   11   89
CONECT   11   12   90   91
CONECT   12   13   70   92
CONECT   13   14   15   67
CONECT   14   93   94   95
CONECT   15   16   96   97
CONECT   16   17   98   99
CONECT   17   18   64  100
CONECT   18   19
CONECT   19   20   51  101
CONECT   20   21
CONECT   21   22   25  102
CONECT   22   23   23   24
CONECT   24  103
CONECT   25   26   27  104
CONECT   26  105
CONECT   27   28   51  106
CONECT   28   29
CONECT   29   30   38  107
CONECT   30   31
CONECT   31   32   34  108
CONECT   32   33  109  110
CONECT   33  111
CONECT   34   35   36  112
CONECT   35  113
CONECT   36   37   38  114
CONECT   37  115
CONECT   38   39  116
CONECT   39   40
CONECT   40   41   49  117
CONECT   41   42
CONECT   42   43   45  118
CONECT   43   44  119  120
CONECT   44  121
CONECT   45   46   47  122
CONECT   46  123
CONECT   47   48   49  124
CONECT   48  125
CONECT   49   50  126
CONECT   50  127
CONECT   51   52  128
CONECT   52   53
CONECT   53   54   62  129
CONECT   54   55
CONECT   55   56   58  130
CONECT   56   57  131  132
CONECT   57  133
CONECT   58   59   60  134
CONECT   59  135
CONECT   60   61   62  136
CONECT   61  137
CONECT   62   63  138
CONECT   63  139
CONECT   64   65   66   67
CONECT   65  140  141  142
CONECT   66  143  144  145
CONECT   67   68  146
CONECT   68   69  147  148
CONECT   69   70  149  150
CONECT   70   71   72
CONECT   71  151  152  153
CONECT   72   73   74
CONECT   73  154  155  156
CONECT   74   75  157  158
CONECT   75   76   76
END
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SMILES for HMDB0039006 (Camellioside C)

CC1(C)CCC2=C(C1)C1=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC3(C)C1(C)CC2=O
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INCHI for HMDB0039006 (Camellioside C)

InChI=1S/C53H82O23/c1-49(2)13-10-21-22(16-49)23-8-9-29-51(5)14-12-30(50(3,4)28(51)11-15-52(29,6)53(23,7)17-24(21)57)72-48-43(76-46-38(65)35(62)32(59)26(19-55)70-46)40(39(66)41(74-48)44(67)68)73-47-42(36(63)33(60)27(20-56)71-47)75-45-37(64)34(61)31(58)25(18-54)69-45/h8,25-43,45-48,54-56,58-66H,9-20H2,1-7H3,(H,67,68)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(-)-Camellioside CHMDB
6-[(4,4,6a,6b,11,11,14b-Heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,14,14a,14b-octadecahydropicen-3-yl)oxy]-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylateGenerator
Chemical FormulaC53H82O23
Average Molecular Weight1087.2044
Monoisotopic Molecular Weight1086.52468893
IUPAC Name6-[(4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,14,14a,14b-octadecahydropicen-3-yl)oxy]-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name6-[(4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4a,5,6,7,9,10,12,14,14a-dodecahydropicen-3-yl)oxy]-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number380303-68-4
SMILES
CC1(C)CCC2=C(C1)C1=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC3(C)C1(C)CC2=O
InChI Identifier
InChI=1S/C53H82O23/c1-49(2)13-10-21-22(16-49)23-8-9-29-51(5)14-12-30(50(3,4)28(51)11-15-52(29,6)53(23,7)17-24(21)57)72-48-43(76-46-38(65)35(62)32(59)26(19-55)70-46)40(39(66)41(74-48)44(67)68)73-47-42(36(63)33(60)27(20-56)71-47)75-45-37(64)34(61)31(58)25(18-54)69-45/h8,25-43,45-48,54-56,58-66H,9-20H2,1-7H3,(H,67,68)
InChI KeySKIHUNYUOHGHDD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Oligosaccharide
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Cyclohexenone
  • Pyran
  • Fatty acyl
  • Oxane
  • Hydroxy acid
  • Secondary alcohol
  • Ketone
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point224 - 227 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.37 g/LALOGPS
logP1ALOGPS
logP-0.78ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area370.97 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity258.23 m³·mol⁻¹ChemAxon
Polarizability114.44 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+320.23330932474
DeepCCS[M-H]-318.39330932474
DeepCCS[M-2H]-352.42530932474
DeepCCS[M+Na]+326.44630932474
AllCCS[M+H]+317.032859911
AllCCS[M+H-H2O]+317.532859911
AllCCS[M+NH4]+316.632859911
AllCCS[M+Na]+316.432859911
AllCCS[M-H]-267.832859911
AllCCS[M+Na-2H]-274.032859911
AllCCS[M+HCOO]-280.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.6.04 minutes32390414
Predicted by Siyang on May 30, 202216.2323 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.57 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid224.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3236.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid169.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid177.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid217.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid192.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid504.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid770.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)824.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1130.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid622.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1650.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid434.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid443.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate370.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA450.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water23.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside C 10V, Positive-QTOFsplash10-0a6s-5100820709-c63b551ffb53e1311f7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside C 20V, Positive-QTOFsplash10-06vj-1101931705-6f89cc7d68701a51522f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside C 40V, Positive-QTOFsplash10-03fs-3405770905-69440f6e373341ad12902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside C 10V, Negative-QTOFsplash10-0600-9300500327-ee08c836a083fa596db32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside C 20V, Negative-QTOFsplash10-0100-7901810434-051b7837e700dc185f9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside C 40V, Negative-QTOFsplash10-00b9-2900510212-5486e7e350e67d1da2e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside C 10V, Negative-QTOFsplash10-000i-9000000003-59e4453f18f990b8b6032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside C 20V, Negative-QTOFsplash10-0buc-9200000004-8a20d16c7784adcaffcc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside C 40V, Negative-QTOFsplash10-0a4i-9000000306-a4e30c015a8c6154282e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside C 10V, Positive-QTOFsplash10-052r-9000100001-2eb76cc5ba197120fd182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside C 20V, Positive-QTOFsplash10-00kr-5690000021-2467a20e8eae952e5e612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Camellioside C 40V, Positive-QTOFsplash10-0a4r-9350100013-f19b464340ce864b4dc42021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB018500
KNApSAcK IDC00029896
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73816497
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1873461
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.