Hmdb loader

Showing metabocard for Hoduloside II (HMDB0039076)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:25:59 UTC
Update Date2022-03-07 02:56:04 UTC
HMDB IDHMDB0039076
Secondary Accession Numbers
  • HMDB39076
Metabolite Identification
Common NameHoduloside II
DescriptionHoduloside II belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Hoduloside II.
Structure
Data?1563863309
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039076 (Hoduloside II)


  Mrv0541 05061310492D          

 67 74  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0039076 (Hoduloside II)

HMDB0039076
     RDKit          3D
Hoduloside II
145152  0  0  0  0  0  0  0  0999 V2000
   10.7037    1.9107   -3.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0600    1.1601   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4570    1.2479   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1579    0.4415   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5185   -0.3001    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1497    0.4741    0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911   -1.0840    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1773   -0.2623    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    0.7960    2.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2351    0.0350    0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2950    0.8189    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -0.3732    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508    0.1167   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2124    0.7476    1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2205   -2.1855    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -2.0646    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -1.6147    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -2.7766   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358   -1.6532    1.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518   -1.4553    3.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -1.6054    4.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328   -2.7313    3.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -3.4005    4.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419   -2.9905    2.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0161    2.7122   -2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1914    1.1751   -3.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5716    2.1385   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7763    0.3145   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2817   -1.0701   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8907   -1.9743    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1887   -0.6330    2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    1.4175    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    0.9568    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039076 (Hoduloside II)


  Mrv0541 05061310492D          

 67 74  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0039076

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O19/c1-21(2)15-23(51)16-47(8)40(67-47)24-9-10-28-45(6)13-12-29(44(4,5)27(45)11-14-46(28,7)48(24)17-30(52)60-20-48)64-43-39(66-41-36(58)34(56)31(53)22(3)61-41)38(33(55)26(19-50)63-43)65-42-37(59)35(57)32(54)25(18-49)62-42/h15,22-29,31-43,49-51,53-59H,9-14,16-20H2,1-8H3

> <INCHI_KEY>
WGBVZRNBBJVXAT-UHFFFAOYSA-N

> <FORMULA>
C48H78O19

> <MOLECULAR_WEIGHT>
959.1215

> <EXACT_MASS>
958.513730314

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
101.9907660843024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-7'-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.04303419833333383

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.375797225504826

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.884673820065062

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981090993614149

> <JCHEM_POLAR_SURFACE_AREA>
296.50999999999993

> <JCHEM_REFRACTIVITY>
232.46540000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-7'-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-decahydrospiro[oxolane-3,1'-phenanthrene]-5-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039076 (Hoduloside II)

HMDB0039076
     RDKit          3D
Hoduloside II
145152  0  0  0  0  0  0  0  0999 V2000
   10.7037    1.9107   -3.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0600    1.1601   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4570    1.2479   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1579    0.4415   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5185   -0.3001    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1497    0.4741    0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911   -1.0840    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1773   -0.2623    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    0.7960    2.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2351    0.0350    0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8581   -0.9946    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -0.6704    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418    0.6973    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950    0.8189    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -0.3732    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508    0.1167   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    1.0350   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    0.9786    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    0.7476    1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    0.1096    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    1.0782    0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184    0.8511    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    1.8833    1.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522    3.0091    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537    3.2635    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112    4.4043    0.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    2.9875   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465    4.0402   -0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    1.7048   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508    1.8372   -1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3169    1.9772   -2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7794    3.2658   -2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0252    3.5628   -2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5685    4.7110   -2.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7725    5.8475   -2.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0199    2.4810   -1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7621    2.6457   -0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5471    1.0812   -1.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3530    0.5800   -0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2848    0.9314   -2.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4978    0.9816   -4.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665    0.5141   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1227   -0.1920    0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808   -1.5148   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -1.8179   -0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6920   -3.1691   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073   -3.8752   -1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946   -3.8869    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9260   -4.4544    0.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2687   -2.8738    1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1496   -3.4450    2.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -2.3152    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -3.3861    1.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -0.6220   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    0.1716   -1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -1.9641   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -0.9971   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -2.1855    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -2.0646    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -1.6147    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -2.7766   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358   -1.6532    1.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518   -1.4553    3.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -1.6054    4.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328   -2.7313    3.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -3.4005    4.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419   -2.9905    2.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0161    2.7122   -2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6179    2.3064   -3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1914    1.1751   -3.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5716    2.1385   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7763    0.3145   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1344    1.3759   -2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1518    0.3780   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2817   -1.0701   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7401   -0.1179    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0940   -1.8981   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7459   -1.5711    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    0.6758    2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284    1.7832    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4396    0.6597    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8907   -1.9743    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1887   -0.6330    2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    1.4175    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    0.9568    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    1.7385    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    1.1605   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -0.5972   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.4675   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    1.7167   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    1.7502   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    0.8504    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759    2.0782    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.1702    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.7267    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -0.6168    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209   -0.0548    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    3.8762    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586    3.4822    2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735    2.3701    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7870    4.3284    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    3.1577   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    4.6014   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    1.7101   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4223    1.9157   -3.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9026    4.0490   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5789    5.0051   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5836    4.4286   -3.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3869    5.8849   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7892    2.6181   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1638    2.6380    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3146    0.3895   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1807    0.5307   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8548   -0.0645   -2.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1506    1.6497   -4.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -0.2029   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047   -1.8417   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7473   -3.2272   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794   -3.1945   -2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4319   -4.4451   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632   -4.6525   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8939   -4.6555    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4367   -4.5989    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0053   -2.0499    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2778   -4.4208    2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423   -1.7013    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9981    1.2126   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0460    0.0996   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -2.7564   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5745   -2.2438    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -1.3494   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -3.1324   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -2.3130    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -3.1046    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -1.4790    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -2.4264   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.7142    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -2.9446   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -0.5154    3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.3607    3.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241   -3.2727    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -3.7940    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 56133  1  0
 57134  1  0
 58135  1  0
 58136  1  0
 59137  1  0
 59138  1  0
 61139  1  0
 61140  1  0
 61141  1  0
 63142  1  0
 63143  1  0
 67144  1  0
 67145  1  0
M  END
Download

PDB for HMDB0039076 (Hoduloside II)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.343   3.890   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.633   2.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.750  -3.167   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.170  -2.889   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.682  -2.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.698   1.993   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.618  -1.608   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.618   1.048   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.846   3.157   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.272   2.575   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.898  -2.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.549   0.829   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.124   1.411   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.473  -1.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.197   4.705   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.173   2.913   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.359   1.118   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.486   4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.200   3.660   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.886  -0.852   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.162   3.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.176  -3.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.702   4.379   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.629   2.213   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.695   2.857   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.409   2.134   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.115  -1.059   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.481   1.049   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.758  -0.697   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.494  -0.156   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.384  -5.274   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.120   2.275   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.835   1.552   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.810  -5.857   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.329   0.749   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.027  -4.913   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.112  -0.195   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.043   0.026   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.827  -0.918   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.204   2.796   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.818  -3.387   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.686   0.388   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.401  -0.336   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.541  -1.641   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.907   0.467   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.264   0.106   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.678   2.587   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.838   0.688   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      25.703   5.326   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      20.417   4.603   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.737   5.520   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.954  -0.204   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      15.167  -6.218   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      27.337   3.219   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      22.052   2.495   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      18.019  -7.382   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      27.755   0.167   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      20.453  -5.495   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      25.321  -1.721   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       7.437  -1.373   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      17.392  -2.805   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      23.478   1.913   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      18.192   1.190   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      17.184  -1.279   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      22.469  -0.556   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      20.035  -2.443   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       6.260   4.013   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   44                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7   46                                                            
CONECT    8   47                                                            
CONECT    9   10   24                                                       
CONECT   10    9   28                                                       
CONECT   11   14   27                                                       
CONECT   12   13   29                                                       
CONECT   13   12   45                                                       
CONECT   14   11   46                                                       
CONECT   15   21   23                                                       
CONECT   16   23   47                                                       
CONECT   17   30   48                                                       
CONECT   18   25   49                                                       
CONECT   19   26   50                                                       
CONECT   20   48   60                                                       
CONECT   21    1    2   15                                                  
CONECT   22    3   31   61                                                  
CONECT   23   15   16   51                                                  
CONECT   24    9   40   48                                                  
CONECT   25   18   32   62                                                  
CONECT   26   19   33   63                                                  
CONECT   27   11   44   45                                                  
CONECT   28   10   45   46                                                  
CONECT   29   12   44   64                                                  
CONECT   30   17   52   60                                                  
CONECT   31   22   34   53                                                  
CONECT   32   25   35   54                                                  
CONECT   33   26   38   55                                                  
CONECT   34   31   36   56                                                  
CONECT   35   32   37   57                                                  
CONECT   36   34   41   58                                                  
CONECT   37   35   42   59                                                  
CONECT   38   33   39   65                                                  
CONECT   39   38   43   66                                                  
CONECT   40   24   47   67                                                  
CONECT   41   36   61   66                                                  
CONECT   42   37   62   65                                                  
CONECT   43   39   63   64                                                  
CONECT   44    4    5   27   29                                             
CONECT   45    6   13   27   28                                             
CONECT   46    7   14   28   48                                             
CONECT   47    8   16   40   67                                             
CONECT   48   17   20   24   46                                             
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   23                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   20   30                                                       
CONECT   61   22   41                                                       
CONECT   62   25   42                                                       
CONECT   63   26   43                                                       
CONECT   64   29   43                                                       
CONECT   65   38   42                                                       
CONECT   66   39   41                                                       
CONECT   67   40   47                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END
Download

3D PDB for HMDB0039076 (Hoduloside II)

COMPND    HMDB0039076
HETATM    1  C1  UNL     1      10.704   1.911  -3.070  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.060   1.160  -1.830  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.457   1.248  -1.314  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.158   0.442  -1.214  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.518  -0.300   0.014  1.00  0.00           C  
HETATM    6  O1  UNL     1      11.150   0.474   0.953  1.00  0.00           O  
HETATM    7  C6  UNL     1       9.391  -1.084   0.584  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.177  -0.262   0.978  1.00  0.00           C  
HETATM    9  C8  UNL     1       8.400   0.796   2.033  1.00  0.00           C  
HETATM   10  O2  UNL     1       7.235   0.035   0.029  1.00  0.00           O  
HETATM   11  C9  UNL     1       6.858  -0.995   0.906  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.731  -0.670   1.823  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.142   0.697   1.646  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.295   0.819   0.413  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.484  -0.373   0.028  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.051   0.117  -0.188  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.156   1.035  -1.423  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.560   0.979   0.931  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.212   0.748   1.449  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.817   0.110   0.588  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.783   1.078   0.241  1.00  0.00           O  
HETATM   22  C19 UNL     1      -3.018   0.851   0.829  1.00  0.00           C  
HETATM   23  O4  UNL     1      -3.370   1.883   1.654  1.00  0.00           O  
HETATM   24  C20 UNL     1      -3.852   3.009   1.051  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.254   3.263   1.568  1.00  0.00           C  
HETATM   26  O5  UNL     1      -5.811   4.404   0.993  1.00  0.00           O  
HETATM   27  C22 UNL     1      -3.853   2.988  -0.445  1.00  0.00           C  
HETATM   28  O6  UNL     1      -4.647   4.040  -0.895  1.00  0.00           O  
HETATM   29  C23 UNL     1      -4.468   1.705  -1.017  1.00  0.00           C  
HETATM   30  O7  UNL     1      -5.851   1.837  -1.055  1.00  0.00           O  
HETATM   31  C24 UNL     1      -6.317   1.977  -2.360  1.00  0.00           C  
HETATM   32  O8  UNL     1      -6.779   3.266  -2.473  1.00  0.00           O  
HETATM   33  C25 UNL     1      -8.025   3.563  -2.061  1.00  0.00           C  
HETATM   34  C26 UNL     1      -8.568   4.711  -2.923  1.00  0.00           C  
HETATM   35  O9  UNL     1      -7.773   5.848  -2.812  1.00  0.00           O  
HETATM   36  C27 UNL     1      -9.020   2.481  -1.890  1.00  0.00           C  
HETATM   37  O10 UNL     1      -9.762   2.646  -0.711  1.00  0.00           O  
HETATM   38  C28 UNL     1      -8.547   1.081  -1.994  1.00  0.00           C  
HETATM   39  O11 UNL     1      -8.353   0.580  -0.693  1.00  0.00           O  
HETATM   40  C29 UNL     1      -7.285   0.931  -2.781  1.00  0.00           C  
HETATM   41  O12 UNL     1      -7.498   0.982  -4.157  1.00  0.00           O  
HETATM   42  C30 UNL     1      -4.067   0.514  -0.217  1.00  0.00           C  
HETATM   43  O13 UNL     1      -5.123  -0.192   0.324  1.00  0.00           O  
HETATM   44  C31 UNL     1      -5.181  -1.515  -0.055  1.00  0.00           C  
HETATM   45  O14 UNL     1      -6.418  -1.818  -0.555  1.00  0.00           O  
HETATM   46  C32 UNL     1      -6.692  -3.169  -0.683  1.00  0.00           C  
HETATM   47  C33 UNL     1      -5.807  -3.875  -1.649  1.00  0.00           C  
HETATM   48  C34 UNL     1      -6.695  -3.887   0.653  1.00  0.00           C  
HETATM   49  O15 UNL     1      -7.926  -4.454   0.956  1.00  0.00           O  
HETATM   50  C35 UNL     1      -6.269  -2.874   1.695  1.00  0.00           C  
HETATM   51  O16 UNL     1      -6.150  -3.445   2.955  1.00  0.00           O  
HETATM   52  C36 UNL     1      -4.927  -2.315   1.237  1.00  0.00           C  
HETATM   53  O17 UNL     1      -4.083  -3.386   1.017  1.00  0.00           O  
HETATM   54  C37 UNL     1      -0.325  -0.622  -0.614  1.00  0.00           C  
HETATM   55  C38 UNL     1      -0.699   0.172  -1.825  1.00  0.00           C  
HETATM   56  C39 UNL     1      -1.069  -1.964  -0.748  1.00  0.00           C  
HETATM   57  C40 UNL     1       1.135  -0.997  -0.548  1.00  0.00           C  
HETATM   58  C41 UNL     1       1.220  -2.185   0.409  1.00  0.00           C  
HETATM   59  C42 UNL     1       2.323  -2.065   1.397  1.00  0.00           C  
HETATM   60  C43 UNL     1       3.646  -1.615   0.772  1.00  0.00           C  
HETATM   61  C44 UNL     1       3.996  -2.777  -0.172  1.00  0.00           C  
HETATM   62  C45 UNL     1       4.636  -1.653   1.889  1.00  0.00           C  
HETATM   63  C46 UNL     1       3.952  -1.455   3.261  1.00  0.00           C  
HETATM   64  O18 UNL     1       5.091  -1.605   4.100  1.00  0.00           O  
HETATM   65  C47 UNL     1       5.733  -2.731   3.599  1.00  0.00           C  
HETATM   66  O19 UNL     1       6.579  -3.401   4.247  1.00  0.00           O  
HETATM   67  C48 UNL     1       5.242  -2.990   2.188  1.00  0.00           C  
HETATM   68  H1  UNL     1      10.016   2.712  -2.796  1.00  0.00           H  
HETATM   69  H2  UNL     1      11.618   2.306  -3.556  1.00  0.00           H  
HETATM   70  H3  UNL     1      10.191   1.175  -3.748  1.00  0.00           H  
HETATM   71  H4  UNL     1      12.572   2.139  -0.675  1.00  0.00           H  
HETATM   72  H5  UNL     1      12.776   0.314  -0.796  1.00  0.00           H  
HETATM   73  H6  UNL     1      13.134   1.376  -2.181  1.00  0.00           H  
HETATM   74  H7  UNL     1       9.152   0.378  -1.584  1.00  0.00           H  
HETATM   75  H8  UNL     1      11.282  -1.070  -0.331  1.00  0.00           H  
HETATM   76  H9  UNL     1      11.740  -0.118   1.490  1.00  0.00           H  
HETATM   77  H10 UNL     1       9.094  -1.898  -0.104  1.00  0.00           H  
HETATM   78  H11 UNL     1       9.746  -1.571   1.516  1.00  0.00           H  
HETATM   79  H12 UNL     1       7.733   0.676   2.916  1.00  0.00           H  
HETATM   80  H13 UNL     1       8.328   1.783   1.580  1.00  0.00           H  
HETATM   81  H14 UNL     1       9.440   0.660   2.451  1.00  0.00           H  
HETATM   82  H15 UNL     1       6.891  -1.974   0.352  1.00  0.00           H  
HETATM   83  H16 UNL     1       6.189  -0.633   2.863  1.00  0.00           H  
HETATM   84  H17 UNL     1       5.977   1.418   1.574  1.00  0.00           H  
HETATM   85  H18 UNL     1       4.603   0.957   2.580  1.00  0.00           H  
HETATM   86  H19 UNL     1       3.678   1.738   0.583  1.00  0.00           H  
HETATM   87  H20 UNL     1       5.000   1.161  -0.409  1.00  0.00           H  
HETATM   88  H21 UNL     1       3.801  -0.597  -1.046  1.00  0.00           H  
HETATM   89  H22 UNL     1       2.365   0.467  -2.335  1.00  0.00           H  
HETATM   90  H23 UNL     1       3.057   1.717  -1.331  1.00  0.00           H  
HETATM   91  H24 UNL     1       1.314   1.750  -1.481  1.00  0.00           H  
HETATM   92  H25 UNL     1       2.313   0.850   1.768  1.00  0.00           H  
HETATM   93  H26 UNL     1       1.676   2.078   0.684  1.00  0.00           H  
HETATM   94  H27 UNL     1       0.299   0.170   2.421  1.00  0.00           H  
HETATM   95  H28 UNL     1      -0.214   1.727   1.827  1.00  0.00           H  
HETATM   96  H29 UNL     1      -1.372  -0.617   1.228  1.00  0.00           H  
HETATM   97  H30 UNL     1      -2.921  -0.055   1.453  1.00  0.00           H  
HETATM   98  H31 UNL     1      -3.234   3.876   1.362  1.00  0.00           H  
HETATM   99  H32 UNL     1      -5.159   3.482   2.655  1.00  0.00           H  
HETATM  100  H33 UNL     1      -5.874   2.370   1.425  1.00  0.00           H  
HETATM  101  H34 UNL     1      -6.787   4.328   1.080  1.00  0.00           H  
HETATM  102  H35 UNL     1      -2.831   3.158  -0.812  1.00  0.00           H  
HETATM  103  H36 UNL     1      -4.157   4.601  -1.551  1.00  0.00           H  
HETATM  104  H37 UNL     1      -4.069   1.710  -2.075  1.00  0.00           H  
HETATM  105  H38 UNL     1      -5.422   1.916  -3.026  1.00  0.00           H  
HETATM  106  H39 UNL     1      -7.903   4.049  -1.041  1.00  0.00           H  
HETATM  107  H40 UNL     1      -9.579   5.005  -2.553  1.00  0.00           H  
HETATM  108  H41 UNL     1      -8.584   4.429  -3.996  1.00  0.00           H  
HETATM  109  H42 UNL     1      -7.387   5.885  -1.904  1.00  0.00           H  
HETATM  110  H43 UNL     1      -9.789   2.618  -2.710  1.00  0.00           H  
HETATM  111  H44 UNL     1      -9.164   2.638   0.080  1.00  0.00           H  
HETATM  112  H45 UNL     1      -9.315   0.390  -2.449  1.00  0.00           H  
HETATM  113  H46 UNL     1      -9.181   0.531  -0.190  1.00  0.00           H  
HETATM  114  H47 UNL     1      -6.855  -0.064  -2.577  1.00  0.00           H  
HETATM  115  H48 UNL     1      -8.151   1.650  -4.427  1.00  0.00           H  
HETATM  116  H49 UNL     1      -3.544  -0.203  -0.885  1.00  0.00           H  
HETATM  117  H50 UNL     1      -4.405  -1.842  -0.740  1.00  0.00           H  
HETATM  118  H51 UNL     1      -7.747  -3.227  -1.057  1.00  0.00           H  
HETATM  119  H52 UNL     1      -5.179  -3.194  -2.261  1.00  0.00           H  
HETATM  120  H53 UNL     1      -6.432  -4.445  -2.367  1.00  0.00           H  
HETATM  121  H54 UNL     1      -5.163  -4.652  -1.164  1.00  0.00           H  
HETATM  122  H55 UNL     1      -5.894  -4.655   0.632  1.00  0.00           H  
HETATM  123  H56 UNL     1      -8.437  -4.599   0.144  1.00  0.00           H  
HETATM  124  H57 UNL     1      -7.005  -2.050   1.674  1.00  0.00           H  
HETATM  125  H58 UNL     1      -6.278  -4.421   2.853  1.00  0.00           H  
HETATM  126  H59 UNL     1      -4.542  -1.701   2.048  1.00  0.00           H  
HETATM  127  H60 UNL     1      -4.266  -4.065   1.736  1.00  0.00           H  
HETATM  128  H61 UNL     1      -0.998   1.213  -1.605  1.00  0.00           H  
HETATM  129  H62 UNL     1      -1.611  -0.279  -2.272  1.00  0.00           H  
HETATM  130  H63 UNL     1       0.046   0.100  -2.664  1.00  0.00           H  
HETATM  131  H64 UNL     1      -0.445  -2.756  -1.162  1.00  0.00           H  
HETATM  132  H65 UNL     1      -1.926  -1.865  -1.475  1.00  0.00           H  
HETATM  133  H66 UNL     1      -1.574  -2.244   0.201  1.00  0.00           H  
HETATM  134  H67 UNL     1       1.413  -1.349  -1.576  1.00  0.00           H  
HETATM  135  H68 UNL     1       1.287  -3.132  -0.204  1.00  0.00           H  
HETATM  136  H69 UNL     1       0.285  -2.313   1.000  1.00  0.00           H  
HETATM  137  H70 UNL     1       2.538  -3.105   1.780  1.00  0.00           H  
HETATM  138  H71 UNL     1       2.015  -1.479   2.247  1.00  0.00           H  
HETATM  139  H72 UNL     1       4.855  -2.426  -0.819  1.00  0.00           H  
HETATM  140  H73 UNL     1       4.186  -3.714   0.320  1.00  0.00           H  
HETATM  141  H74 UNL     1       3.178  -2.945  -0.913  1.00  0.00           H  
HETATM  142  H75 UNL     1       3.444  -0.515   3.364  1.00  0.00           H  
HETATM  143  H76 UNL     1       3.333  -2.361   3.514  1.00  0.00           H  
HETATM  144  H77 UNL     1       6.124  -3.273   1.632  1.00  0.00           H  
HETATM  145  H78 UNL     1       4.493  -3.794   2.319  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    4    4
CONECT    3   71   72   73
CONECT    4    5   74
CONECT    5    6    7   75
CONECT    6   76
CONECT    7    8   77   78
CONECT    8    9   10   11
CONECT    9   79   80   81
CONECT   10   11
CONECT   11   12   82
CONECT   12   13   62   83
CONECT   13   14   84   85
CONECT   14   15   86   87
CONECT   15   16   60   88
CONECT   16   17   18   57
CONECT   17   89   90   91
CONECT   18   19   92   93
CONECT   19   20   94   95
CONECT   20   21   54   96
CONECT   21   22
CONECT   22   23   42   97
CONECT   23   24
CONECT   24   25   27   98
CONECT   25   26   99  100
CONECT   26  101
CONECT   27   28   29  102
CONECT   28  103
CONECT   29   30   42  104
CONECT   30   31
CONECT   31   32   40  105
CONECT   32   33
CONECT   33   34   36  106
CONECT   34   35  107  108
CONECT   35  109
CONECT   36   37   38  110
CONECT   37  111
CONECT   38   39   40  112
CONECT   39  113
CONECT   40   41  114
CONECT   41  115
CONECT   42   43  116
CONECT   43   44
CONECT   44   45   52  117
CONECT   45   46
CONECT   46   47   48  118
CONECT   47  119  120  121
CONECT   48   49   50  122
CONECT   49  123
CONECT   50   51   52  124
CONECT   51  125
CONECT   52   53  126
CONECT   53  127
CONECT   54   55   56   57
CONECT   55  128  129  130
CONECT   56  131  132  133
CONECT   57   58  134
CONECT   58   59  135  136
CONECT   59   60  137  138
CONECT   60   61   62
CONECT   61  139  140  141
CONECT   62   63   67
CONECT   63   64  142  143
CONECT   64   65
CONECT   65   66   66   67
CONECT   67  144  145
END
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SMILES for HMDB0039076 (Hoduloside II)

CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0039076 (Hoduloside II)

InChI=1S/C48H78O19/c1-21(2)15-23(51)16-47(8)40(67-47)24-9-10-28-45(6)13-12-29(44(4,5)27(45)11-14-46(28,7)48(24)17-30(52)60-20-48)64-43-39(66-41-36(58)34(56)31(53)22(3)61-41)38(33(55)26(19-50)63-43)65-42-37(59)35(57)32(54)25(18-49)62-42/h15,22-29,31-43,49-51,53-59H,9-14,16-20H2,1-8H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC48H78O19
Average Molecular Weight959.1215
Monoisotopic Molecular Weight958.513730314
IUPAC Name2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-7'-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one
Traditional Name2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-7'-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-decahydrospiro[oxolane-3,1'-phenanthrene]-5-one
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H78O19/c1-21(2)15-23(51)16-47(8)40(67-47)24-9-10-28-45(6)13-12-29(44(4,5)27(45)11-14-46(28,7)48(24)17-30(52)60-20-48)64-43-39(66-41-36(58)34(56)31(53)22(3)61-41)38(33(55)26(19-50)63-43)65-42-37(59)35(57)32(54)25(18-49)62-42/h15,22-29,31-43,49-51,53-59H,9-14,16-20H2,1-8H3
InChI KeyWGBVZRNBBJVXAT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Oligosaccharide
  • Diterpene lactone
  • Diterpenoid
  • Phenanthrene
  • Glycosyl compound
  • O-glycosyl compound
  • Gamma butyrolactone
  • Oxane
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Secondary alcohol
  • Lactone
  • Acetal
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxacycle
  • Oxirane
  • Ether
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Point188 - 190 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.52 g/LALOGPS
logP0.61ALOGPS
logP0.043ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area296.51 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity232.47 m³·mol⁻¹ChemAxon
Polarizability101.99 ųChemAxon
Number of Rings8ChemAxon
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]+299.43230932474
DeepCCS[M-H]-297.48930932474
DeepCCS[M-2H]-331.18530932474
DeepCCS[M+Na]+305.29330932474
AllCCS[M+H]+295.132859911
AllCCS[M+H-H2O]+295.332859911
AllCCS[M+NH4]+294.832859911
AllCCS[M+Na]+294.732859911
AllCCS[M-H]-256.632859911
AllCCS[M+Na-2H]-263.232859911
AllCCS[M+HCOO]-270.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside II 10V, Positive-QTOFsplash10-009e-2200802917-d44b87df38ac17b86b5e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside II 20V, Positive-QTOFsplash10-0072-3402709610-dea7added31a4597b7af2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside II 40V, Positive-QTOFsplash10-000b-5204709301-673155e5723d0d078fe72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside II 10V, Negative-QTOFsplash10-06tu-2900300314-9e82e847991c28bbe0872015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside II 20V, Negative-QTOFsplash10-03ds-3900601511-19e1db8f7cf08b476e732015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside II 40V, Negative-QTOFsplash10-03ds-5901502000-9283da858b04b55d21db2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside II 10V, Positive-QTOFsplash10-0a6v-0000100419-71f46759977f2a863ada2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside II 20V, Positive-QTOFsplash10-0aec-3103302329-2c3eadec500c73cb5b322021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside II 40V, Positive-QTOFsplash10-05fr-9102200121-a032c557672bff65305d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside II 10V, Negative-QTOFsplash10-0a4i-0000000129-d97212dd750b6ce6d9512021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside II 20V, Negative-QTOFsplash10-052k-6100000295-2dff10f6c2f4295085032021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hoduloside II 40V, Negative-QTOFsplash10-001m-5000009620-b98cd848fdbff9b0b6c32021-09-24Wishart 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 IDFDB018576
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752537
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.